WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	O₄S(2-)
Symmetry	TD
Basis	6-31G(d)
RB3LYP Energy	-698.932023601 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331959)
CPU time	2.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.0917445	0.16984231471
b	5.0917445	0.16984231471
c	5.0917445	0.16984231471

Partial Charges

Atom	Symbol	Charge
1	S	0.999736
2	O	-0.749934
3	O	-0.749934
4	O	-0.749934
5	O	-0.749934

Molecular Orbitals

Display Range		- / 79
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-88.67085 Hartree
2	T2	2	-18.66664 Hartree
3	T2	2	-18.66664 Hartree
4	T2	2	-18.66664 Hartree
5	A1	2	-18.66663 Hartree
6	A1	2	-7.68488 Hartree
7	T2	2	-5.64997 Hartree
8	T2	2	-5.64997 Hartree
9	T2	2	-5.64997 Hartree
10	A1	2	-0.65625 Hartree
11	T2	2	-0.50095 Hartree
12	T2	2	-0.50095 Hartree
13	T2	2	-0.50095 Hartree
14	A1	2	-0.12213 Hartree
15	T2	2	-0.01137 Hartree
16	T2	2	-0.01137 Hartree
17	T2	2	-0.01137 Hartree
18	E	2	0.11504 Hartree
19	E	2	0.11504 Hartree
20	T2	2	0.12592 Hartree
21	T2	2	0.12592 Hartree
22	T2	2	0.12592 Hartree
23	T1	2	0.19555 Hartree
24	T1	2	0.19555 Hartree
25	T1	2	0.19555 Hartree
26	A1	0	0.56244 Hartree
27	T2	0	0.61599 Hartree
28	T2	0	0.61599 Hartree
29	T2	0	0.61599 Hartree
30	A1	0	0.71717 Hartree
31	T2	0	0.80208 Hartree
32	T2	0	0.80208 Hartree
33	T2	0	0.80208 Hartree
34	E	0	1.12225 Hartree
35	E	0	1.12225 Hartree
36	T2	0	1.23128 Hartree
37	T2	0	1.23128 Hartree
38	T2	0	1.23128 Hartree
39	A1	0	1.30691 Hartree
40	E	0	1.35443 Hartree
41	E	0	1.35443 Hartree
42	T1	0	1.48253 Hartree
43	T1	0	1.48253 Hartree
44	T1	0	1.48253 Hartree
45	T2	0	1.48533 Hartree
46	T2	0	1.48533 Hartree
47	T2	0	1.48533 Hartree
48	T2	0	1.64295 Hartree
49	T2	0	1.64295 Hartree
50	T2	0	1.64295 Hartree
51	T2	0	1.78047 Hartree
52	T2	0	1.78047 Hartree
53	T2	0	1.78047 Hartree
54	A1	0	2.06253 Hartree
55	T1	0	2.22807 Hartree
56	T1	0	2.22807 Hartree
57	T1	0	2.22807 Hartree
58	E	0	2.26364 Hartree
59	E	0	2.26364 Hartree
60	T2	0	2.28261 Hartree
61	T2	0	2.28261 Hartree
62	T2	0	2.28261 Hartree
63	T1	0	2.29809 Hartree
64	T1	0	2.29809 Hartree
65	T1	0	2.29809 Hartree
66	T2	0	2.61123 Hartree
67	T2	0	2.61123 Hartree
68	T2	0	2.61123 Hartree
69	E	0	2.66672 Hartree
70	E	0	2.66672 Hartree
71	A1	0	2.94009 Hartree
72	T2	0	3.19661 Hartree
73	T2	0	3.19661 Hartree
74	T2	0	3.19661 Hartree
75	T2	0	4.11041 Hartree
76	T2	0	4.11041 Hartree
77	T2	0	4.11041 Hartree
78	A1	0	4.36264 Hartree
79	A1	0	4.51477 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.55426
2	O	-1.13857
3	O	-1.13857
4	O	-1.13857
5	O	-1.13857

Natural Atomic Orbitals

Display Range		- / 79
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999836	-86.665453790 Hartree
2	S1 Cor(2s)	1.999988546	-9.690027956 Hartree
3	S1 Val(3s)	0.988561749	0.070190231 Hartree
4	S1 Ryd(4s)	0.000781819	2.302050737 Hartree
5	S1 Ryd(5s)	0.000001981	2.699334231 Hartree
6	S1 Cor(2p)	1.999983242	-5.649881408 Hartree
7	S1 Val(3p)	0.735805293	0.361549496 Hartree
8	S1 Ryd(4p)	0.026736357	0.824437771 Hartree
9	S1 Cor(2p)	1.999983242	-5.649881408 Hartree
10	S1 Val(3p)	0.735805293	0.361549496 Hartree
11	S1 Ryd(4p)	0.026736357	0.824437771 Hartree
12	S1 Cor(2p)	1.999983242	-5.649881408 Hartree
13	S1 Val(3p)	0.735805293	0.361549496 Hartree
14	S1 Ryd(4p)	0.026736357	0.824437771 Hartree
15	S1 Ryd(3d)	0.036386737	1.495944507 Hartree
16	S1 Ryd(3d)	0.036386737	1.495944507 Hartree
17	S1 Ryd(3d)	0.036386737	1.495944507 Hartree
18	S1 Ryd(3d)	0.029834720	1.303881004 Hartree
19	S1 Ryd(3d)	0.029834720	1.303881004 Hartree
20	O2 Cor(1s)	1.999998491	-18.666601975 Hartree
21	O2 Val(2s)	1.850306637	-0.334082269 Hartree
22	O2 Ryd(3s)	0.001780683	2.114484441 Hartree
23	O2 Ryd(4s)	0.000022311	3.887796570 Hartree
24	O2 Val(2p)	1.758063568	0.164765593 Hartree
25	O2 Ryd(3p)	0.000412077	1.526283524 Hartree
26	O2 Val(2p)	1.758063568	0.164765593 Hartree
27	O2 Ryd(3p)	0.000412077	1.526283524 Hartree
28	O2 Val(2p)	1.758063568	0.164765593 Hartree
29	O2 Ryd(3p)	0.000412077	1.526283524 Hartree
30	O2 Ryd(3d)	0.002243848	2.491241677 Hartree
31	O2 Ryd(3d)	0.002243848	2.491241677 Hartree
32	O2 Ryd(3d)	0.002243848	2.491241677 Hartree
33	O2 Ryd(3d)	0.002149417	2.359580781 Hartree
34	O2 Ryd(3d)	0.002149417	2.359580781 Hartree
35	O3 Cor(1s)	1.999998491	-18.666601975 Hartree
36	O3 Val(2s)	1.850306637	-0.334082269 Hartree
37	O3 Ryd(3s)	0.001780683	2.114484441 Hartree
38	O3 Ryd(4s)	0.000022311	3.887796570 Hartree
39	O3 Val(2p)	1.758063568	0.164765593 Hartree
40	O3 Ryd(3p)	0.000412077	1.526283524 Hartree
41	O3 Val(2p)	1.758063568	0.164765593 Hartree
42	O3 Ryd(3p)	0.000412077	1.526283524 Hartree
43	O3 Val(2p)	1.758063568	0.164765593 Hartree
44	O3 Ryd(3p)	0.000412077	1.526283524 Hartree
45	O3 Ryd(3d)	0.002243848	2.491241677 Hartree
46	O3 Ryd(3d)	0.002243848	2.491241677 Hartree
47	O3 Ryd(3d)	0.002243848	2.491241677 Hartree
48	O3 Ryd(3d)	0.002149417	2.359580781 Hartree
49	O3 Ryd(3d)	0.002149417	2.359580781 Hartree
50	O4 Cor(1s)	1.999998491	-18.666601975 Hartree
51	O4 Val(2s)	1.850306637	-0.334082269 Hartree
52	O4 Ryd(3s)	0.001780683	2.114484441 Hartree
53	O4 Ryd(4s)	0.000022311	3.887796570 Hartree
54	O4 Val(2p)	1.758063568	0.164765593 Hartree
55	O4 Ryd(3p)	0.000412077	1.526283524 Hartree
56	O4 Val(2p)	1.758063568	0.164765593 Hartree
57	O4 Ryd(3p)	0.000412077	1.526283524 Hartree
58	O4 Val(2p)	1.758063568	0.164765593 Hartree
59	O4 Ryd(3p)	0.000412077	1.526283524 Hartree
60	O4 Ryd(3d)	0.002243848	2.491241677 Hartree
61	O4 Ryd(3d)	0.002243848	2.491241677 Hartree
62	O4 Ryd(3d)	0.002243848	2.491241677 Hartree
63	O4 Ryd(3d)	0.002149417	2.359580781 Hartree
64	O4 Ryd(3d)	0.002149417	2.359580781 Hartree
65	O5 Cor(1s)	1.999998491	-18.666601975 Hartree
66	O5 Val(2s)	1.850306637	-0.334082269 Hartree
67	O5 Ryd(3s)	0.001780683	2.114484441 Hartree
68	O5 Ryd(4s)	0.000022311	3.887796570 Hartree
69	O5 Val(2p)	1.758063568	0.164765593 Hartree
70	O5 Ryd(3p)	0.000412077	1.526283524 Hartree
71	O5 Val(2p)	1.758063568	0.164765593 Hartree
72	O5 Ryd(3p)	0.000412077	1.526283524 Hartree
73	O5 Val(2p)	1.758063568	0.164765593 Hartree
74	O5 Ryd(3p)	0.000412077	1.526283524 Hartree
75	O5 Ryd(3d)	0.002243848	2.491241677 Hartree
76	O5 Ryd(3d)	0.002243848	2.491241677 Hartree
77	O5 Ryd(3d)	0.002243848	2.491241677 Hartree
78	O5 Ryd(3d)	0.002149417	2.359580781 Hartree
79	O5 Ryd(3d)	0.002149417	2.359580781 Hartree

Natural Hybrid Orbitals

Display Range		- / 79
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999836	-86.665453790 Hartree
2	CR(2)S1 s(100.00%)	1.999988546	-9.690027956 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999983242	-5.649881408 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999983242	-5.649881408 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999983242	-5.649881408 Hartree
6	CR(1)O2 s(100.00%)	1.999998491	-18.666601975 Hartree
7	CR(1)O3 s(100.00%)	1.999998491	-18.666601975 Hartree
8	CR(1)O4 s(100.00%)	1.999998491	-18.666601975 Hartree
9	CR(1)O5 s(100.00%)	1.999998491	-18.666601975 Hartree
10	LP(1)O2 s(76.65%)p0.30(23.34%)d0.00(0.01%)	1.983926743	-0.217475270 Hartree
11	LP(2)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
12	LP(3)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
13	LP(1)O3 s(76.65%)p0.30(23.34%)d0.00(0.01%)	1.983926743	-0.217475270 Hartree
14	LP(2)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
15	LP(3)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
16	LP(1)O4 s(76.65%)p0.30(23.34%)d0.00(0.01%)	1.983926743	-0.217475270 Hartree
17	LP(2)O4 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
18	LP(3)O4 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
19	LP(1)O5 s(76.65%)p0.30(23.34%)d0.00(0.01%)	1.983926743	-0.217475270 Hartree
20	LP(2)O5 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
21	LP(3)O5 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.868572045	0.174362410 Hartree
22	BD(1)S1(O2) 1s(25.00%)p2.92(73.06%)d0.08(1.94%)	0.781927809	0.351584962 Hartree
23	BD(1)O2(S1) 2s(23.31%)p3.28(76.36%)d0.01(0.33%)	1.414481512	0.028053315 Hartree
24	BD(1)S1(O3) 1s(25.00%)p2.92(73.06%)d0.08(1.94%)	0.781927809	0.351584962 Hartree
25	BD(1)O3(S1) 3s(23.31%)p3.28(76.36%)d0.01(0.33%)	1.414481512	0.028053315 Hartree
26	BD(1)S1(O4) 1s(25.00%)p2.92(73.06%)d0.08(1.94%)	0.781927809	0.351584962 Hartree
27	BD(1)O4(S1) 4s(23.31%)p3.28(76.36%)d0.01(0.33%)	1.414481512	0.028053315 Hartree
28	BD(1)S1(O5) 1s(25.00%)p2.92(73.06%)d0.08(1.94%)	0.781927809	0.351584962 Hartree
29	BD(1)O5(S1) 5s(23.31%)p3.28(76.36%)d0.01(0.33%)	1.414481512	0.028053315 Hartree
30	RY(1)S1 s(0.00%)p1.00(42.39%)d1.36(57.61%)	0.080462426	1.147438036 Hartree
31	RY(2)S1 s(0.00%)p1.00(42.39%)d1.36(57.61%)	0.080462426	1.147438036 Hartree
32	RY(3)S1 s(0.00%)p1.00(42.39%)d1.36(57.61%)	0.080462426	1.147438036 Hartree
33	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.029834720	1.303881004 Hartree
34	RY(5)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.029834720	1.303881004 Hartree
35	RY(6)S1 s(0.00%)p1.00(60.20%)d0.66(39.80%)	0.005413484	1.089009526 Hartree
36	RY(7)S1 s(0.00%)p1.00(60.20%)d0.66(39.80%)	0.005413484	1.089009526 Hartree
37	RY(8)S1 s(0.00%)p1.00(60.20%)d0.66(39.80%)	0.005413484	1.089009526 Hartree
38	RY(9)S1 s(100.00%)	0.000789757	2.302399323 Hartree
39	RY(10)S1 s(100.00%)	0.000001981	2.699288660 Hartree
40	RY(1)O2 s(85.65%)p0.17(14.35%)d0.00(0.00%)	0.002066857	2.193950098 Hartree
41	RY(2)O2 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
42	RY(3)O2 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
43	RY(4)O2 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
44	RY(5)O2 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
45	RY(6)O2 s(61.46%)p0.33(20.42%)d0.29(18.12%)	0.000029260	2.745584113 Hartree
46	RY(7)O2 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
47	RY(8)O2 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
48	RY(9)O2 s(29.41%)p2.22(65.30%)d0.18(5.29%)	0.000004289	2.580597054 Hartree
49	RY(10)O2 s(23.51%)p0.01(0.24%)d3.24(76.25%)	0.000000131	2.916827960 Hartree
50	RY(1)O3 s(85.65%)p0.17(14.35%)d0.00(0.00%)	0.002066857	2.193950098 Hartree
51	RY(2)O3 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
52	RY(3)O3 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
53	RY(4)O3 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
54	RY(5)O3 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
55	RY(6)O3 s(61.46%)p0.33(20.42%)d0.29(18.12%)	0.000029260	2.745584113 Hartree
56	RY(7)O3 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
57	RY(8)O3 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
58	RY(9)O3 s(29.41%)p2.22(65.30%)d0.18(5.29%)	0.000004289	2.580597053 Hartree
59	RY(10)O3 s(23.51%)p0.01(0.24%)d3.24(76.25%)	0.000000131	2.916827960 Hartree
60	RY(1)O4 s(85.65%)p0.17(14.35%)d0.00(0.00%)	0.002066857	2.193950098 Hartree
61	RY(2)O4 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
62	RY(3)O4 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
63	RY(4)O4 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
64	RY(5)O4 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
65	RY(6)O4 s(61.46%)p0.33(20.42%)d0.29(18.12%)	0.000029260	2.745584113 Hartree
66	RY(7)O4 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
67	RY(8)O4 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
68	RY(9)O4 s(29.41%)p2.22(65.30%)d0.18(5.29%)	0.000004289	2.580597054 Hartree
69	RY(10)O4 s(23.51%)p0.01(0.24%)d3.24(76.25%)	0.000000131	2.916827960 Hartree
70	RY(1)O5 s(85.65%)p0.17(14.35%)d0.00(0.00%)	0.002066857	2.193950098 Hartree
71	RY(2)O5 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
72	RY(3)O5 s(0.00%)p1.00(81.93%)d0.22(18.07%)	0.000357741	1.677402413 Hartree
73	RY(4)O5 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
74	RY(5)O5 s(0.00%)p1.00(1.86%)d52.83(98.14%)	0.000083173	2.349729810 Hartree
75	RY(6)O5 s(61.46%)p0.33(20.42%)d0.29(18.12%)	0.000029260	2.745584114 Hartree
76	RY(7)O5 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
77	RY(8)O5 s(0.00%)p1.00(16.37%)d5.11(83.63%)	0.000016118	2.141853075 Hartree
78	RY(9)O5 s(29.41%)p2.22(65.30%)d0.18(5.29%)	0.000004289	2.580597053 Hartree
79	RY(10)O5 s(23.51%)p0.01(0.24%)d3.24(76.25%)	0.000000131	2.916827960 Hartree

Natural Bond Orbitals

Display Range		- / 79
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	216	1.999999836	-86.665453790 Hartree
2	CR(2)S1	217	1.999988546	-9.690027956 Hartree
3	CR(3)S1	218	1.999983242	-5.649881408 Hartree
4	CR(4)S1	219	1.999983242	-5.649881408 Hartree
5	CR(5)S1	220	1.999983242	-5.649881408 Hartree
6	CR(1)O2	221	1.999998491	-18.666601975 Hartree
7	CR(1)O3	222	1.999998491	-18.666601975 Hartree
8	CR(1)O4	223	1.999998491	-18.666601975 Hartree
9	CR(1)O5	224	1.999998491	-18.666601975 Hartree
10	LP(1)O2	225	1.983926743	-0.217475270 Hartree
11	LP(2)O2	226	1.868572045	0.174362410 Hartree
12	LP(3)O2	227	1.868572045	0.174362410 Hartree
13	LP(1)O3	228	1.983926743	-0.217475270 Hartree
14	LP(2)O3	229	1.868572045	0.174362410 Hartree
15	LP(3)O3	230	1.868572045	0.174362410 Hartree
16	LP(1)O4	231	1.983926743	-0.217475270 Hartree
17	LP(2)O4	232	1.868572045	0.174362410 Hartree
18	LP(3)O4	233	1.868572045	0.174362410 Hartree
19	LP(1)O5	234	1.983926743	-0.217475270 Hartree
20	LP(2)O5	235	1.868572045	0.174362410 Hartree
21	LP(3)O5	236	1.868572045	0.174362410 Hartree
22	BD(1)S1-O2	237, 238	1.979816226	-0.321652351 Hartree
23	BD(1)S1-O3	239, 240	1.979816226	-0.321652351 Hartree
24	BD(1)S1-O4	241, 242	1.979816226	-0.321652351 Hartree
25	BD(1)S1-O5	243, 244	1.979816226	-0.321652351 Hartree
26	BD*(1)S1-O2		0.216593096	0.701290629 Hartree
27	BD*(1)S1-O3		0.216593096	0.701290629 Hartree
28	BD*(1)S1-O4		0.216593096	0.701290629 Hartree
29	BD*(1)S1-O5		0.216593096	0.701290629 Hartree
30	RY(1)S1	245	0.080462426	1.147438036 Hartree
31	RY(2)S1	246	0.080462426	1.147438036 Hartree
32	RY(3)S1	247	0.080462426	1.147438036 Hartree
33	RY(4)S1	248	0.029834720	1.303881004 Hartree
34	RY(5)S1	249	0.029834720	1.303881004 Hartree
35	RY(6)S1	250	0.005413484	1.089009526 Hartree
36	RY(7)S1	251	0.005413484	1.089009526 Hartree
37	RY(8)S1	252	0.005413484	1.089009526 Hartree
38	RY(9)S1	253	0.000789757	2.302399323 Hartree
39	RY(10)S1	254	0.000001981	2.699288660 Hartree
40	RY(1)O2	255	0.002066857	2.193950098 Hartree
41	RY(2)O2	256	0.000357741	1.677402413 Hartree
42	RY(3)O2	257	0.000357741	1.677402413 Hartree
43	RY(4)O2	258	0.000083173	2.349729810 Hartree
44	RY(5)O2	259	0.000083173	2.349729810 Hartree
45	RY(6)O2	260	0.000029260	2.745584113 Hartree
46	RY(7)O2	261	0.000016118	2.141853075 Hartree
47	RY(8)O2	262	0.000016118	2.141853075 Hartree
48	RY(9)O2	263	0.000004289	2.580597054 Hartree
49	RY(10)O2	264	0.000000131	2.916827960 Hartree
50	RY(1)O3	265	0.002066857	2.193950098 Hartree
51	RY(2)O3	266	0.000357741	1.677402413 Hartree
52	RY(3)O3	267	0.000357741	1.677402413 Hartree
53	RY(4)O3	268	0.000083173	2.349729810 Hartree
54	RY(5)O3	269	0.000083173	2.349729810 Hartree
55	RY(6)O3	270	0.000029260	2.745584113 Hartree
56	RY(7)O3	271	0.000016118	2.141853075 Hartree
57	RY(8)O3	272	0.000016118	2.141853075 Hartree
58	RY(9)O3	273	0.000004289	2.580597053 Hartree
59	RY(10)O3	274	0.000000131	2.916827960 Hartree
60	RY(1)O4	275	0.002066857	2.193950098 Hartree
61	RY(2)O4	276	0.000357741	1.677402413 Hartree
62	RY(3)O4	277	0.000357741	1.677402413 Hartree
63	RY(4)O4	278	0.000083173	2.349729810 Hartree
64	RY(5)O4	279	0.000083173	2.349729810 Hartree
65	RY(6)O4	280	0.000029260	2.745584113 Hartree
66	RY(7)O4	281	0.000016118	2.141853075 Hartree
67	RY(8)O4	282	0.000016118	2.141853075 Hartree
68	RY(9)O4	283	0.000004289	2.580597054 Hartree
69	RY(10)O4	284	0.000000131	2.916827960 Hartree
70	RY(1)O5	285	0.002066857	2.193950098 Hartree
71	RY(2)O5	286	0.000357741	1.677402413 Hartree
72	RY(3)O5	287	0.000357741	1.677402413 Hartree
73	RY(4)O5	288	0.000083173	2.349729810 Hartree
74	RY(5)O5	289	0.000083173	2.349729810 Hartree
75	RY(6)O5	290	0.000029260	2.745584114 Hartree
76	RY(7)O5	291	0.000016118	2.141853075 Hartree
77	RY(8)O5	292	0.000016118	2.141853075 Hartree
78	RY(9)O5	293	0.000004289	2.580597053 Hartree
79	RY(10)O5	294	0.000000131	2.916827960 Hartree

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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE

WebMO Job Summary

324206: [SO4](-2), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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