WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	O₂S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-548.587463965 Hartree
Dipole Moment	1.7769 Debye
Server	batch (294244)
CPU time	1.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	57.4639311	1.91679041839
b	9.9242229	0.33103644322
c	8.4626871	0.28228485655

Partial Charges

Atom	Symbol	Charge
1	S	0.818560
2	O	-0.409280
3	O	-0.409280

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-89.08312 Hartree
2	B2	2	-19.21143 Hartree
3	A1	2	-19.21143 Hartree
4	A1	2	-8.12305 Hartree
5	B2	2	-6.08684 Hartree
6	B1	2	-6.08670 Hartree
7	A1	2	-6.08151 Hartree
8	A1	2	-1.13828 Hartree
9	B2	2	-1.04706 Hartree
10	A1	2	-0.64395 Hartree
11	B2	2	-0.49079 Hartree
12	B1	2	-0.48963 Hartree
13	A1	2	-0.48740 Hartree
14	A2	2	-0.36624 Hartree
15	B2	2	-0.35417 Hartree
16	A1	2	-0.33016 Hartree
17	B1	0	-0.13289 Hartree
18	A1	0	0.04746 Hartree
19	B2	0	0.06806 Hartree
20	A1	0	0.23847 Hartree
21	B1	0	0.28659 Hartree
22	A1	0	0.32728 Hartree
23	B2	0	0.39497 Hartree
24	B1	0	0.65021 Hartree
25	A2	0	0.65450 Hartree
26	A1	0	0.65458 Hartree
27	A1	0	0.76730 Hartree
28	B2	0	0.78948 Hartree
29	A2	0	0.92172 Hartree
30	A1	0	0.94274 Hartree
31	B2	0	0.99019 Hartree
32	B1	0	0.99170 Hartree
33	A1	0	1.02737 Hartree
34	B2	0	1.13870 Hartree
35	B2	0	1.24193 Hartree
36	A1	0	1.29477 Hartree
37	A2	0	1.74004 Hartree
38	B1	0	1.74807 Hartree
39	B2	0	1.75589 Hartree
40	A1	0	1.77053 Hartree
41	B2	0	1.85665 Hartree
42	B1	0	1.96852 Hartree
43	A2	0	2.02322 Hartree
44	A1	0	2.18658 Hartree
45	A1	0	2.63527 Hartree
46	B2	0	2.76118 Hartree
47	A1	0	3.55819 Hartree
48	B2	0	3.58268 Hartree
49	A1	0	3.89239 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.55751
2	O	-0.77876
3	O	-0.77876

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999914	-87.865683103 Hartree
2	S1 Cor(2s)	1.999989924	-9.340089313 Hartree
3	S1 Val(3s)	1.650718362	-0.586932076 Hartree
4	S1 Ryd(4s)	0.051825052	0.265055075 Hartree
5	S1 Ryd(5s)	0.000035225	3.876753672 Hartree
6	S1 Cor(2p)	1.999996330	-6.086682813 Hartree
7	S1 Val(3p)	0.927618673	-0.288760520 Hartree
8	S1 Ryd(4p)	0.001215221	0.295439312 Hartree
9	S1 Cor(2p)	1.999968295	-6.086733173 Hartree
10	S1 Val(3p)	0.606057733	-0.084167958 Hartree
11	S1 Ryd(4p)	0.015325716	0.424951672 Hartree
12	S1 Cor(2p)	1.999988603	-6.081691514 Hartree
13	S1 Val(3p)	1.084527596	-0.222211151 Hartree
14	S1 Ryd(4p)	0.002622503	0.354766089 Hartree
15	S1 Ryd(3d)	0.025901812	0.812537760 Hartree
16	S1 Ryd(3d)	0.004272981	0.726757804 Hartree
17	S1 Ryd(3d)	0.027606029	1.081400325 Hartree
18	S1 Ryd(3d)	0.028594441	0.952885791 Hartree
19	S1 Ryd(3d)	0.016225326	0.812302947 Hartree
20	O2 Cor(1s)	1.999998420	-19.211390072 Hartree
21	O2 Val(2s)	1.852468518	-0.852991427 Hartree
22	O2 Ryd(3s)	0.002273567	1.494363661 Hartree
23	O2 Ryd(4s)	0.000172051	3.388428045 Hartree
24	O2 Val(2p)	1.514379546	-0.330495628 Hartree
25	O2 Ryd(3p)	0.000641299	0.931176840 Hartree
26	O2 Val(2p)	1.592401017	-0.352451729 Hartree
27	O2 Ryd(3p)	0.000816675	1.032785596 Hartree
28	O2 Val(2p)	1.792919334	-0.344890221 Hartree
29	O2 Ryd(3p)	0.001084200	0.977512105 Hartree
30	O2 Ryd(3d)	0.003971561	1.842029960 Hartree
31	O2 Ryd(3d)	0.001505086	1.782196582 Hartree
32	O2 Ryd(3d)	0.007231750	2.096302284 Hartree
33	O2 Ryd(3d)	0.005224999	1.992674678 Hartree
34	O2 Ryd(3d)	0.003667109	1.846086988 Hartree
35	O3 Cor(1s)	1.999998420	-19.211390072 Hartree
36	O3 Val(2s)	1.852468518	-0.852991427 Hartree
37	O3 Ryd(3s)	0.002273567	1.494363661 Hartree
38	O3 Ryd(4s)	0.000172051	3.388428045 Hartree
39	O3 Val(2p)	1.514379546	-0.330495628 Hartree
40	O3 Ryd(3p)	0.000641299	0.931176840 Hartree
41	O3 Val(2p)	1.592401017	-0.352451729 Hartree
42	O3 Ryd(3p)	0.000816675	1.032785596 Hartree
43	O3 Val(2p)	1.792919334	-0.344890221 Hartree
44	O3 Ryd(3p)	0.001084200	0.977512105 Hartree
45	O3 Ryd(3d)	0.003971561	1.842029960 Hartree
46	O3 Ryd(3d)	0.001505086	1.782196582 Hartree
47	O3 Ryd(3d)	0.007231750	2.096302284 Hartree
48	O3 Ryd(3d)	0.005224999	1.992674678 Hartree
49	O3 Ryd(3d)	0.003667109	1.846086988 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999914	-87.865683103 Hartree
2	CR(2)S1 s(100.00%)	1.999989924	-9.340089313 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999996330	-6.086682813 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999968295	-6.086733173 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999988603	-6.081691514 Hartree
6	CR(1)O2 s(100.00%)	1.999998420	-19.211390072 Hartree
7	CR(1)O3 s(100.00%)	1.999998420	-19.211390072 Hartree
8	LP(1)S1 s(72.17%)p0.38(27.58%)d0.00(0.25%)	1.998142918	-0.588236839 Hartree
9	LP(1)O2 s(74.24%)p0.35(25.73%)d0.00(0.03%)	1.996519188	-0.708998457 Hartree
10	LP(2)O2 s(1.52%)p64.63(98.17%)d0.20(0.31%)	1.842517661	-0.348305739 Hartree
11	LP(1)O3 s(74.24%)p0.35(25.73%)d0.00(0.03%)	1.996519188	-0.708998457 Hartree
12	LP(2)O3 s(1.52%)p64.63(98.17%)d0.20(0.31%)	1.842517661	-0.348305739 Hartree
13	LP(3)O3 s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.519896514	-0.332510217 Hartree
14	BD(1)S1(O2) 1s(0.00%)p1.00(98.07%)d0.02(1.93%)	0.919703420	-0.271642605 Hartree
15	BD(1)O2(S1) 2s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.519837806	-0.332422598 Hartree
16	BD(2)S1(O2) 1s(15.99%)p5.13(82.04%)d0.12(1.97%)	0.686846449	-0.074818334 Hartree
17	BD(2)O2(S1) 2s(24.25%)p3.10(75.09%)d0.03(0.66%)	1.416249597	-0.495646545 Hartree
18	BD(1)S1(O3) 1s(15.99%)p5.13(82.04%)d0.12(1.97%)	0.686846449	-0.074818334 Hartree
19	BD(1)O3(S1) 3s(24.25%)p3.10(75.09%)d0.03(0.66%)	1.416249597	-0.495646545 Hartree
20	RY(1)S1 s(38.32%)p0.12(4.51%)d1.49(57.17%)	0.067748930	0.590898780 Hartree
21	RY(2)S1 s(0.00%)p1.00(35.35%)d1.83(64.65%)	0.040516662	0.742079611 Hartree
22	RY(3)S1 s(0.00%)p1.00(1.47%)d67.00(98.53%)	0.039303789	0.796281143 Hartree
23	RY(4)S1 s(51.83%)p0.13(6.60%)d0.80(41.57%)	0.001970254	0.746508046 Hartree
24	RY(5)S1 s(0.00%)p1.00(67.50%)d0.48(32.50%)	0.001462817	0.648169779 Hartree
25	RY(6)S1 s(2.13%)p0.46(0.98%)d45.49(96.89%)	0.000002657	0.728403927 Hartree
26	RY(7)S1 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000001477	0.727917235 Hartree
27	RY(8)S1 s(0.00%)p1.00(99.52%)d0.00(0.48%)	0.000000000	0.293418581 Hartree
28	RY(9)S1 s(98.94%)p0.00(0.12%)d0.01(0.95%)	0.000000004	3.791010365 Hartree
29	RY(10)S1 s(4.63%)p20.17(93.29%)d0.45(2.08%)	0.000000842	0.365607384 Hartree
30	RY(1)O2 s(58.62%)p0.68(39.78%)d0.03(1.60%)	0.002215289	1.466576088 Hartree
31	RY(2)O2 s(0.00%)p1.00(97.13%)d0.03(2.87%)	0.000658878	0.943734535 Hartree
32	RY(3)O2 s(34.17%)p1.72(58.74%)d0.21(7.09%)	0.000597246	1.284682079 Hartree
33	RY(4)O2 s(9.24%)p1.02(9.46%)d8.80(81.31%)	0.000141348	2.005673319 Hartree
34	RY(5)O2 s(6.15%)p1.05(6.45%)d14.21(87.39%)	0.000009844	1.801957466 Hartree
35	RY(6)O2 s(10.00%)p7.40(73.96%)d1.61(16.04%)	0.000008697	1.167872707 Hartree
36	RY(7)O2 s(73.77%)p0.14(10.06%)d0.22(16.18%)	0.000000015	3.349948937 Hartree
37	RY(8)O2 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000000808	1.885214170 Hartree
38	RY(9)O2 s(0.00%)p1.00(2.46%)d39.58(97.54%)	0.000000000	1.728381647 Hartree
39	RY(10)O2 s(8.05%)p0.32(2.57%)d11.10(89.38%)	0.000000335	1.754060124 Hartree
40	RY(1)O3 s(58.62%)p0.68(39.78%)d0.03(1.60%)	0.002215289	1.466576088 Hartree
41	RY(2)O3 s(0.00%)p1.00(97.13%)d0.03(2.87%)	0.000600170	0.943822264 Hartree
42	RY(3)O3 s(34.17%)p1.72(58.74%)d0.21(7.09%)	0.000597246	1.284682079 Hartree
43	RY(4)O3 s(9.24%)p1.02(9.46%)d8.80(81.31%)	0.000141348	2.005673319 Hartree
44	RY(5)O3 s(6.15%)p1.05(6.45%)d14.21(87.39%)	0.000009844	1.801957466 Hartree
45	RY(6)O3 s(10.00%)p7.40(73.96%)d1.61(16.04%)	0.000008697	1.167872707 Hartree
46	RY(7)O3 s(73.77%)p0.14(10.06%)d0.22(16.18%)	0.000000015	3.349948934 Hartree
47	RY(8)O3 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000000808	1.885214061 Hartree
48	RY(9)O3 s(0.00%)p1.00(2.46%)d39.58(97.54%)	0.000000000	1.728381647 Hartree
49	RY(10)O3 s(8.05%)p0.32(2.57%)d11.10(89.38%)	0.000000335	1.754060127 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	131	1.999999914	-87.865683103 Hartree
2	CR(2)S1	132	1.999989924	-9.340089313 Hartree
3	CR(3)S1	133	1.999996330	-6.086682813 Hartree
4	CR(4)S1	134	1.999968295	-6.086733173 Hartree
5	CR(5)S1	135	1.999988603	-6.081691514 Hartree
6	CR(1)O2	136	1.999998420	-19.211390072 Hartree
7	CR(1)O3	137	1.999998420	-19.211390072 Hartree
8	LP(1)S1	138	1.998142918	-0.588236839 Hartree
9	LP(1)O2	139	1.996519188	-0.708998457 Hartree
10	LP(2)O2	140	1.842517661	-0.348305739 Hartree
11	LP(1)O3	141	1.996519188	-0.708998457 Hartree
12	LP(2)O3	142	1.842517661	-0.348305739 Hartree
13	LP(3)O3	143	1.519896514	-0.332510217 Hartree
14	BD(1)S1-O2	144, 145	1.999399830	-0.445938748 Hartree
15	BD(2)S1-O2	146, 147	1.994217259	-0.846308051 Hartree
16	BD(1)S1-O3	148, 149	1.994217259	-0.846308051 Hartree
17	BD*(1)S1-O2		0.440141396	-0.158126455 Hartree
18	BD*(2)S1-O2		0.108878788	0.275843173 Hartree
19	BD*(1)S1-O3		0.108878788	0.275843173 Hartree
20	RY(1)S1	150	0.067748930	0.590898780 Hartree
21	RY(2)S1	151	0.040516662	0.742079611 Hartree
22	RY(3)S1	152	0.039303789	0.796281143 Hartree
23	RY(4)S1	153	0.001970254	0.746508046 Hartree
24	RY(5)S1	154	0.001462817	0.648169779 Hartree
25	RY(6)S1	155	0.000002657	0.728403927 Hartree
26	RY(7)S1	156	0.000001477	0.727917235 Hartree
27	RY(8)S1	157	0.000000000	0.293418581 Hartree
28	RY(9)S1	158	0.000000004	3.791010365 Hartree
29	RY(10)S1	159	0.000000842	0.365607384 Hartree
30	RY(1)O2	160	0.002215289	1.466576088 Hartree
31	RY(2)O2	161	0.000658878	0.943734535 Hartree
32	RY(3)O2	162	0.000597246	1.284682079 Hartree
33	RY(4)O2	163	0.000141348	2.005673319 Hartree
34	RY(5)O2	164	0.000009844	1.801957466 Hartree
35	RY(6)O2	165	0.000008697	1.167872707 Hartree
36	RY(7)O2	166	0.000000015	3.349948937 Hartree
37	RY(8)O2	167	0.000000808	1.885214170 Hartree
38	RY(9)O2	168	0.000000000	1.728381647 Hartree
39	RY(10)O2	169	0.000000335	1.754060124 Hartree
40	RY(1)O3	170	0.002215289	1.466576088 Hartree
41	RY(2)O3	171	0.000600170	0.943822264 Hartree
42	RY(3)O3	172	0.000597246	1.284682079 Hartree
43	RY(4)O3	173	0.000141348	2.005673319 Hartree
44	RY(5)O3	174	0.000009844	1.801957466 Hartree
45	RY(6)O3	175	0.000008697	1.167872707 Hartree
46	RY(7)O3	176	0.000000015	3.349948934 Hartree
47	RY(8)O3	177	0.000000808	1.885214061 Hartree
48	RY(9)O3	178	0.000000000	1.728381647 Hartree
49	RY(10)O3	179	0.000000335	1.754060127 Hartree

Quote

I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)

WebMO Job Summary

286474: SO2, 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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