WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	O₃S
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-623.759192064 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331958)
CPU time	1.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	9.9737795	0.33268947346
b	9.9737795	0.33268947346
c	4.9868897	0.16634473506

Partial Charges

Atom	Symbol	Charge
1	S	1.186999
2	O	-0.395666
3	O	-0.395666
4	O	-0.395666

Molecular Orbitals

Display Range		- / 64
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-89.18140 Hartree
2	E'	2	-19.23850 Hartree
3	E'	2	-19.23850 Hartree
4	A1'	2	-19.23849 Hartree
5	A1'	2	-8.21121 Hartree
6	A2"	2	-6.17659 Hartree
7	E'	2	-6.17399 Hartree
8	E'	2	-6.17399 Hartree
9	A1'	2	-1.21138 Hartree
10	E'	2	-1.08341 Hartree
11	E'	2	-1.08341 Hartree
12	A1'	2	-0.64213 Hartree
13	A2"	2	-0.55511 Hartree
14	E'	2	-0.53386 Hartree
15	E'	2	-0.53386 Hartree
16	E'	2	-0.42084 Hartree
17	E'	2	-0.42084 Hartree
18	E"	2	-0.39522 Hartree
19	E"	2	-0.39522 Hartree
20	A2'	2	-0.34761 Hartree
21	A2"	0	-0.10861 Hartree
22	A1'	0	-0.09817 Hartree
23	E'	0	0.14628 Hartree
24	E'	0	0.14628 Hartree
25	A1'	0	0.23479 Hartree
26	A2"	0	0.26556 Hartree
27	E'	0	0.34444 Hartree
28	E'	0	0.34444 Hartree
29	E"	0	0.60277 Hartree
30	E"	0	0.60277 Hartree
31	A1'	0	0.72654 Hartree
32	E'	0	0.75422 Hartree
33	E'	0	0.75422 Hartree
34	E"	0	0.89770 Hartree
35	E"	0	0.89770 Hartree
36	A1'	0	0.92491 Hartree
37	E'	0	0.94048 Hartree
38	E'	0	0.94048 Hartree
39	A2'	0	0.98736 Hartree
40	A2"	0	1.03034 Hartree
41	E'	0	1.10285 Hartree
42	E'	0	1.10285 Hartree
43	A1'	0	1.23486 Hartree
44	E'	0	1.38124 Hartree
45	E'	0	1.38124 Hartree
46	A2'	0	1.69658 Hartree
47	E"	0	1.71074 Hartree
48	E"	0	1.71074 Hartree
49	A1"	0	1.72542 Hartree
50	E'	0	1.73864 Hartree
51	E'	0	1.73864 Hartree
52	A1'	0	1.77343 Hartree
53	A2"	0	1.90083 Hartree
54	E"	0	2.02932 Hartree
55	E"	0	2.02932 Hartree
56	E'	0	2.23648 Hartree
57	E'	0	2.23648 Hartree
58	A1'	0	2.56700 Hartree
59	E'	0	2.75322 Hartree
60	E'	0	2.75322 Hartree
61	A1'	0	3.48349 Hartree
62	E'	0	3.74543 Hartree
63	E'	0	3.74543 Hartree
64	A1'	0	3.88664 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.36219
2	O	-0.78740
3	O	-0.78740
4	O	-0.78740

Natural Atomic Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999897	-87.587998880 Hartree
2	S1 Cor(2s)	1.999986881	-9.804482508 Hartree
3	S1 Val(3s)	1.026290196	-0.502490989 Hartree
4	S1 Ryd(4s)	0.001389745	1.142002443 Hartree
5	S1 Ryd(5s)	0.000000366	2.739367365 Hartree
6	S1 Cor(2p)	1.999973801	-6.173891493 Hartree
7	S1 Val(3p)	0.702907211	-0.114250065 Hartree
8	S1 Ryd(4p)	0.012480382	0.366588853 Hartree
9	S1 Cor(2p)	1.999973801	-6.173891493 Hartree
10	S1 Val(3p)	0.702907211	-0.114250065 Hartree
11	S1 Ryd(4p)	0.012480382	0.366588853 Hartree
12	S1 Cor(2p)	1.999996860	-6.176559809 Hartree
13	S1 Val(3p)	1.016469953	-0.326387548 Hartree
14	S1 Ryd(4p)	0.001759844	0.269177425 Hartree
15	S1 Ryd(3d)	0.047750446	1.054099599 Hartree
16	S1 Ryd(3d)	0.030878203	0.732001702 Hartree
17	S1 Ryd(3d)	0.030878203	0.732001702 Hartree
18	S1 Ryd(3d)	0.047750446	1.054099599 Hartree
19	S1 Ryd(3d)	0.003940851	0.811971097 Hartree
20	O2 Cor(1s)	1.999997770	-19.238454127 Hartree
21	O2 Val(2s)	1.850371096	-0.871524747 Hartree
22	O2 Ryd(3s)	0.001573180	1.691155604 Hartree
23	O2 Ryd(4s)	0.000032067	3.546975114 Hartree
24	O2 Val(2p)	1.838009830	-0.358900637 Hartree
25	O2 Ryd(3p)	0.000591914	0.985588593 Hartree
26	O2 Val(2p)	1.442760809	-0.378616402 Hartree
27	O2 Ryd(3p)	0.000534243	0.960441639 Hartree
28	O2 Val(2p)	1.633282264	-0.357522289 Hartree
29	O2 Ryd(3p)	0.000849113	0.930126491 Hartree
30	O2 Ryd(3d)	0.005968238	1.920768603 Hartree
31	O2 Ryd(3d)	0.000049482	1.731082439 Hartree
32	O2 Ryd(3d)	0.005824786	1.877056677 Hartree
33	O2 Ryd(3d)	0.005830248	2.170531602 Hartree
34	O2 Ryd(3d)	0.001720067	1.874416913 Hartree
35	O3 Cor(1s)	1.999997770	-19.238454127 Hartree
36	O3 Val(2s)	1.850371096	-0.871524747 Hartree
37	O3 Ryd(3s)	0.001573180	1.691155604 Hartree
38	O3 Ryd(4s)	0.000032067	3.546975114 Hartree
39	O3 Val(2p)	1.541573064	-0.373687460 Hartree
40	O3 Ryd(3p)	0.000548661	0.966728378 Hartree
41	O3 Val(2p)	1.739197575	-0.363829578 Hartree
42	O3 Ryd(3p)	0.000577496	0.979301854 Hartree
43	O3 Val(2p)	1.633282264	-0.357522289 Hartree
44	O3 Ryd(3p)	0.000849113	0.930126491 Hartree
45	O3 Ryd(3d)	0.005864745	2.108090852 Hartree
46	O3 Ryd(3d)	0.004380960	1.840563117 Hartree
47	O3 Ryd(3d)	0.001493308	1.767575998 Hartree
48	O3 Ryd(3d)	0.005933741	1.983209353 Hartree
49	O3 Ryd(3d)	0.001720067	1.874416913 Hartree
50	O4 Cor(1s)	1.999997770	-19.238454127 Hartree
51	O4 Val(2s)	1.850371096	-0.871524747 Hartree
52	O4 Ryd(3s)	0.001573180	1.691155604 Hartree
53	O4 Ryd(4s)	0.000032067	3.546975114 Hartree
54	O4 Val(2p)	1.541573064	-0.373687460 Hartree
55	O4 Ryd(3p)	0.000548661	0.966728378 Hartree
56	O4 Val(2p)	1.739197575	-0.363829578 Hartree
57	O4 Ryd(3p)	0.000577496	0.979301854 Hartree
58	O4 Val(2p)	1.633282264	-0.357522289 Hartree
59	O4 Ryd(3p)	0.000849113	0.930126491 Hartree
60	O4 Ryd(3d)	0.005864745	2.108090852 Hartree
61	O4 Ryd(3d)	0.004380960	1.840563117 Hartree
62	O4 Ryd(3d)	0.001493308	1.767575998 Hartree
63	O4 Ryd(3d)	0.005933741	1.983209353 Hartree
64	O4 Ryd(3d)	0.001720067	1.874416913 Hartree

Natural Hybrid Orbitals

Display Range		- / 64
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999897	-87.587998880 Hartree
2	CR(2)S1 s(100.00%)	1.999986881	-9.804482508 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999973801	-6.173891493 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999973801	-6.173891493 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999996860	-6.176559809 Hartree
6	CR(1)O2 s(100.00%)	1.999997770	-19.238454127 Hartree
7	CR(1)O3 s(100.00%)	1.999997770	-19.238454127 Hartree
8	CR(1)O4 s(100.00%)	1.999997770	-19.238454127 Hartree
9	LP(1)O2 s(80.94%)p0.24(19.05%)d0.00(0.01%)	1.974690461	-0.758889148 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.843956017	-0.360819161 Hartree
11	LP(1)O3 s(80.94%)p0.24(19.05%)d0.00(0.01%)	1.974690461	-0.758889148 Hartree
12	LP(2)O3 s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.843956017	-0.360819161 Hartree
13	LP(1)O4 s(80.94%)p0.24(19.05%)d0.00(0.01%)	1.974690461	-0.758889148 Hartree
14	LP(2)O4 s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.843956017	-0.360819161 Hartree
15	BD(1)S1(O2) 1s(0.00%)p1.00(97.07%)d0.03(2.93%)	0.989251409	-0.298856299 Hartree
16	BD(1)O2(S1) 2s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.639153337	-0.359716353 Hartree
17	BD(2)S1(O2) 1s(33.29%)p1.95(65.04%)d0.05(1.68%)	0.802528982	-0.178870117 Hartree
18	BD(2)O2(S1) 2s(19.07%)p4.22(80.40%)d0.03(0.53%)	1.327020830	-0.492431251 Hartree
19	BD(1)S1(O3) 1s(33.29%)p1.95(65.04%)d0.05(1.68%)	0.802528982	-0.178870117 Hartree
20	BD(1)O3(S1) 3s(19.07%)p4.22(80.40%)d0.03(0.53%)	1.327020830	-0.492431251 Hartree
21	BD(1)S1(O4) 1s(33.29%)p1.95(65.04%)d0.05(1.68%)	0.802528982	-0.178870117 Hartree
22	BD(1)O4(S1) 4s(19.07%)p4.22(80.40%)d0.03(0.53%)	1.327020830	-0.492431251 Hartree
23	BD(1)O3(O4) 3s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.639034302	-0.359642489 Hartree
24	BD(1)O4(O3) 4s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.639034302	-0.359642489 Hartree
25	RY(1)S1 s(0.00%)p1.00(17.86%)d4.60(82.14%)	0.068516739	0.882152618 Hartree
26	RY(2)S1 s(0.00%)p1.00(17.86%)d4.60(82.14%)	0.068516739	0.882152618 Hartree
27	RY(3)S1 s(0.00%)p1.00(2.93%)d33.07(97.07%)	0.059856583	0.700831597 Hartree
28	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.030878203	0.732001702 Hartree
29	RY(5)S1 s(31.85%)p0.00(0.00%)d2.14(68.15%)	0.004434768	0.772422594 Hartree
30	RY(6)S1 s(0.00%)p1.00(84.58%)d0.18(15.42%)	0.004419359	0.446408746 Hartree
31	RY(7)S1 s(0.00%)p1.00(84.58%)d0.18(15.42%)	0.004419359	0.446408746 Hartree
32	RY(8)S1 s(69.36%)p0.00(0.00%)d0.44(30.64%)	0.000003054	0.888165039 Hartree
33	RY(9)S1 s(0.00%)p1.00(100.00%)	0.000000008	0.272816280 Hartree
34	RY(10)S1 s(98.92%)p0.00(0.00%)d0.01(1.08%)	0.000000271	3.022626676 Hartree
35	RY(1)O2 s(97.41%)p0.00(0.30%)d0.02(2.29%)	0.000958556	1.706610975 Hartree
36	RY(2)O2 s(0.00%)p1.00(99.24%)d0.01(0.76%)	0.000802189	0.920572088 Hartree
37	RY(3)O2 s(0.00%)p1.00(99.08%)d0.01(0.92%)	0.000537918	1.017797627 Hartree
38	RY(4)O2 s(2.54%)p7.65(19.45%)d30.69(78.01%)	0.000111006	1.898294299 Hartree
39	RY(5)O2 s(0.00%)p1.00(1.24%)d79.83(98.76%)	0.000076046	1.890478093 Hartree
40	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000049482	1.731082439 Hartree
41	RY(7)O2 s(82.38%)p0.13(10.31%)d0.09(7.31%)	0.000035180	3.004201350 Hartree
42	RY(8)O2 s(9.91%)p6.92(68.51%)d2.18(21.59%)	0.000005552	1.841435399 Hartree
43	RY(9)O2 s(0.00%)p1.00(1.13%)d87.77(98.87%)	0.000000637	1.888805144 Hartree
44	RY(10)O2 s(7.75%)p0.25(1.97%)d11.64(90.27%)	0.000000125	1.794158100 Hartree
45	RY(1)O3 s(97.41%)p0.00(0.30%)d0.02(2.29%)	0.000958556	1.706610975 Hartree
46	RY(2)O3 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.000905054	0.924788960 Hartree
47	RY(3)O3 s(0.00%)p1.00(99.08%)d0.01(0.92%)	0.000537918	1.017797627 Hartree
48	RY(4)O3 s(2.54%)p7.65(19.45%)d30.69(78.01%)	0.000111006	1.898294299 Hartree
49	RY(5)O3 s(0.00%)p1.00(1.24%)d79.83(98.76%)	0.000076046	1.890478093 Hartree
50	RY(6)O3 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000065653	1.726791736 Hartree
51	RY(7)O3 s(82.38%)p0.13(10.31%)d0.09(7.31%)	0.000035180	3.004201351 Hartree
52	RY(8)O3 s(9.91%)p6.92(68.51%)d2.18(21.59%)	0.000005552	1.841435398 Hartree
53	RY(9)O3 s(7.75%)p0.25(1.97%)d11.64(90.27%)	0.000000125	1.794158100 Hartree
54	RY(10)O3 s(0.00%)p1.00(1.13%)d87.78(98.87%)	0.000000637	1.888805112 Hartree
55	RY(1)O4 s(97.41%)p0.00(0.30%)d0.02(2.29%)	0.000958556	1.706610975 Hartree
56	RY(2)O4 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.000905054	0.924788960 Hartree
57	RY(3)O4 s(0.00%)p1.00(99.08%)d0.01(0.92%)	0.000537918	1.017797627 Hartree
58	RY(4)O4 s(2.54%)p7.65(19.45%)d30.69(78.01%)	0.000111006	1.898294299 Hartree
59	RY(5)O4 s(0.00%)p1.00(1.24%)d79.83(98.76%)	0.000076046	1.890478093 Hartree
60	RY(6)O4 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000065653	1.726791736 Hartree
61	RY(7)O4 s(82.38%)p0.13(10.31%)d0.09(7.31%)	0.000035180	3.004201351 Hartree
62	RY(8)O4 s(9.91%)p6.92(68.51%)d2.18(21.59%)	0.000005552	1.841435398 Hartree
63	RY(9)O4 s(7.75%)p0.25(1.97%)d11.64(90.27%)	0.000000125	1.794158100 Hartree
64	RY(10)O4 s(0.00%)p1.00(1.13%)d87.78(98.87%)	0.000000637	1.888805112 Hartree

Natural Bond Orbitals

Display Range		- / 64
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	152	1.999999897	-87.587998880 Hartree
2	CR(2)S1	153	1.999986881	-9.804482508 Hartree
3	CR(3)S1	154	1.999973801	-6.173891493 Hartree
4	CR(4)S1	155	1.999973801	-6.173891493 Hartree
5	CR(5)S1	156	1.999996860	-6.176559809 Hartree
6	CR(1)O2	157	1.999997770	-19.238454127 Hartree
7	CR(1)O3	158	1.999997770	-19.238454127 Hartree
8	CR(1)O4	159	1.999997770	-19.238454127 Hartree
9	LP(1)O2	160	1.974690461	-0.758889148 Hartree
10	LP(2)O2	161	1.843956017	-0.360819161 Hartree
11	LP(1)O3	162	1.974690461	-0.758889148 Hartree
12	LP(2)O3	163	1.843956017	-0.360819161 Hartree
13	LP(1)O4	164	1.974690461	-0.758889148 Hartree
14	LP(2)O4	165	1.843956017	-0.360819161 Hartree
15	BD(1)S1-O2	166, 167	1.999060431	-0.474597205 Hartree
16	BD(2)S1-O2	168, 169	1.976330253	-0.903603149 Hartree
17	BD(1)S1-O3	170, 171	1.976330253	-0.903603149 Hartree
18	BD(1)S1-O4	172, 173	1.976330253	-0.903603149 Hartree
19	BD(1)O3-O4	174, 175	1.969072315	-0.377617226 Hartree
20	BD*(1)O3-O4		1.308996289	-0.341667752 Hartree
21	BD*(1)S1-O2		0.629344316	-0.183975446 Hartree
22	BD*(2)S1-O2		0.153219558	0.232301781 Hartree
23	BD*(1)S1-O3		0.153219558	0.232301781 Hartree
24	BD*(1)S1-O4		0.153219558	0.232301781 Hartree
25	RY(1)S1	176	0.068516739	0.882152618 Hartree
26	RY(2)S1	177	0.068516739	0.882152618 Hartree
27	RY(3)S1	178	0.059856583	0.700831597 Hartree
28	RY(4)S1	179	0.030878203	0.732001702 Hartree
29	RY(5)S1	180	0.004434768	0.772422594 Hartree
30	RY(6)S1	181	0.004419359	0.446408746 Hartree
31	RY(7)S1	182	0.004419359	0.446408746 Hartree
32	RY(8)S1	183	0.000003054	0.888165039 Hartree
33	RY(9)S1	184	0.000000008	0.272816280 Hartree
34	RY(10)S1	185	0.000000271	3.022626676 Hartree
35	RY(1)O2	186	0.000958556	1.706610975 Hartree
36	RY(2)O2	187	0.000802189	0.920572088 Hartree
37	RY(3)O2	188	0.000537918	1.017797627 Hartree
38	RY(4)O2	189	0.000111006	1.898294299 Hartree
39	RY(5)O2	190	0.000076046	1.890478093 Hartree
40	RY(6)O2	191	0.000049482	1.731082439 Hartree
41	RY(7)O2	192	0.000035180	3.004201350 Hartree
42	RY(8)O2	193	0.000005552	1.841435399 Hartree
43	RY(9)O2	194	0.000000637	1.888805144 Hartree
44	RY(10)O2	195	0.000000125	1.794158100 Hartree
45	RY(1)O3	196	0.000958556	1.706610975 Hartree
46	RY(2)O3	197	0.000905054	0.924788960 Hartree
47	RY(3)O3	198	0.000537918	1.017797627 Hartree
48	RY(4)O3	199	0.000111006	1.898294299 Hartree
49	RY(5)O3	200	0.000076046	1.890478093 Hartree
50	RY(6)O3	201	0.000065653	1.726791736 Hartree
51	RY(7)O3	202	0.000035180	3.004201351 Hartree
52	RY(8)O3	203	0.000005552	1.841435398 Hartree
53	RY(9)O3	204	0.000000125	1.794158100 Hartree
54	RY(10)O3	205	0.000000637	1.888805112 Hartree
55	RY(1)O4	206	0.000958556	1.706610975 Hartree
56	RY(2)O4	207	0.000905054	0.924788960 Hartree
57	RY(3)O4	208	0.000537918	1.017797627 Hartree
58	RY(4)O4	209	0.000111006	1.898294299 Hartree
59	RY(5)O4	210	0.000076046	1.890478093 Hartree
60	RY(6)O4	211	0.000065653	1.726791736 Hartree
61	RY(7)O4	212	0.000035180	3.004201351 Hartree
62	RY(8)O4	213	0.000005552	1.841435398 Hartree
63	RY(9)O4	214	0.000000125	1.794158100 Hartree
64	RY(10)O4	215	0.000000637	1.888805112 Hartree

Quote

RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN

WebMO Job Summary

324205: SO3, 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

Quote