WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl₂OS
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1393.76047159 Hartree
Dipole Moment	1.6946 Debye
Server	batch (390278)
CPU time	2.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8782049	0.16271940037
b	2.5710805	0.08576201407
c	1.8096461	0.06036329640

Partial Charges

Atom	Symbol	Charge
1	S	0.737905
2	O	-0.404101
3	Cl	-0.166902
4	Cl	-0.166902

Molecular Orbitals

Display Range		- / 72
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.57367 Hartree
2	-	2	-101.57367 Hartree
3	-	2	-89.10322 Hartree
4	-	2	-19.22993 Hartree
5	-	2	-9.49207 Hartree
6	-	2	-9.49205 Hartree
7	-	2	-8.14840 Hartree
8	-	2	-7.25553 Hartree
9	-	2	-7.25553 Hartree
10	-	2	-7.24611 Hartree
11	-	2	-7.24609 Hartree
12	-	2	-7.24598 Hartree
13	-	2	-7.24597 Hartree
14	-	2	-6.11187 Hartree
15	-	2	-6.11150 Hartree
16	-	2	-6.10547 Hartree
17	-	2	-1.12870 Hartree
18	-	2	-0.89043 Hartree
19	-	2	-0.84683 Hartree
20	-	2	-0.69697 Hartree
21	-	2	-0.51789 Hartree
22	-	2	-0.50955 Hartree
23	-	2	-0.48900 Hartree
24	-	2	-0.37982 Hartree
25	-	2	-0.37395 Hartree
26	-	2	-0.35602 Hartree
27	-	2	-0.34561 Hartree
28	-	2	-0.33569 Hartree
29	-	2	-0.32198 Hartree
30	-	0	-0.12885 Hartree
31	-	0	-0.10931 Hartree
32	-	0	-0.00867 Hartree
33	-	0	0.24571 Hartree
34	-	0	0.26490 Hartree
35	-	0	0.31072 Hartree
36	-	0	0.36386 Hartree
37	-	0	0.36823 Hartree
38	-	0	0.38166 Hartree
39	-	0	0.43337 Hartree
40	-	0	0.44038 Hartree
41	-	0	0.44112 Hartree
42	-	0	0.48105 Hartree
43	-	0	0.49682 Hartree
44	-	0	0.56277 Hartree
45	-	0	0.60993 Hartree
46	-	0	0.61686 Hartree
47	-	0	0.63604 Hartree
48	-	0	0.64062 Hartree
49	-	0	0.75354 Hartree
50	-	0	0.83943 Hartree
51	-	0	0.84021 Hartree
52	-	0	0.84225 Hartree
53	-	0	0.84363 Hartree
54	-	0	0.85741 Hartree
55	-	0	0.86480 Hartree
56	-	0	0.88577 Hartree
57	-	0	0.89324 Hartree
58	-	0	0.99266 Hartree
59	-	0	0.99340 Hartree
60	-	0	1.02817 Hartree
61	-	0	1.15326 Hartree
62	-	0	1.16343 Hartree
63	-	0	1.43634 Hartree
64	-	0	1.74333 Hartree
65	-	0	1.75095 Hartree
66	-	0	1.97487 Hartree
67	-	0	1.97877 Hartree
68	-	0	2.70018 Hartree
69	-	0	3.63369 Hartree
70	-	0	3.79572 Hartree
71	-	0	4.18280 Hartree
72	-	0	4.21523 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.22719
2	O	-0.75386
3	Cl	-0.23667
4	Cl	-0.23667

Natural Atomic Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999930	-88.004155407 Hartree
2	S1 Cor(2s)	1.999988073	-9.246868299 Hartree
3	S1 Val(3s)	1.719206954	-0.675687258 Hartree
4	S1 Ryd(4s)	0.017242282	0.475553591 Hartree
5	S1 Ryd(5s)	0.000043249	3.786797433 Hartree
6	S1 Cor(2p)	1.999982872	-6.106282773 Hartree
7	S1 Val(3p)	1.042578918	-0.249446978 Hartree
8	S1 Ryd(4p)	0.008637039	0.351772651 Hartree
9	S1 Cor(2p)	1.999985689	-6.111228901 Hartree
10	S1 Val(3p)	0.942691629	-0.297469350 Hartree
11	S1 Ryd(4p)	0.006702916	0.351215189 Hartree
12	S1 Cor(2p)	1.999992157	-6.111451961 Hartree
13	S1 Val(3p)	0.948460496	-0.318446961 Hartree
14	S1 Ryd(4p)	0.003148973	0.336570513 Hartree
15	S1 Ryd(3d)	0.014605232	0.866994627 Hartree
16	S1 Ryd(3d)	0.014478724	0.739541609 Hartree
17	S1 Ryd(3d)	0.024712534	0.709324522 Hartree
18	S1 Ryd(3d)	0.020668591	0.810113443 Hartree
19	S1 Ryd(3d)	0.009682737	0.727417157 Hartree
20	O2 Cor(1s)	1.999998067	-19.229880218 Hartree
21	O2 Val(2s)	1.838779751	-0.863704848 Hartree
22	O2 Ryd(3s)	0.002765219	1.547992556 Hartree
23	O2 Ryd(4s)	0.000148812	3.328869549 Hartree
24	O2 Val(2p)	1.591855934	-0.377621604 Hartree
25	O2 Ryd(3p)	0.000701193	1.015566239 Hartree
26	O2 Val(2p)	1.620132122	-0.357834414 Hartree
27	O2 Ryd(3p)	0.001865725	0.984386343 Hartree
28	O2 Val(2p)	1.672088051	-0.349964170 Hartree
29	O2 Ryd(3p)	0.001245723	0.945176079 Hartree
30	O2 Ryd(3d)	0.007672761	2.056095600 Hartree
31	O2 Ryd(3d)	0.005374832	1.824624581 Hartree
32	O2 Ryd(3d)	0.001403967	1.759790461 Hartree
33	O2 Ryd(3d)	0.007142404	1.932266808 Hartree
34	O2 Ryd(3d)	0.002684336	1.866690529 Hartree
35	Cl3 Cor(1s)	1.999999996	-101.437402021 Hartree
36	Cl3 Cor(2s)	1.999995960	-9.627889616 Hartree
37	Cl3 Val(3s)	1.952326548	-0.802946640 Hartree
38	Cl3 Ryd(4s)	0.001137139	0.553081566 Hartree
39	Cl3 Ryd(5s)	0.000019261	4.191406555 Hartree
40	Cl3 Cor(2p)	1.999997882	-7.245961460 Hartree
41	Cl3 Val(3p)	1.960144746	-0.348092141 Hartree
42	Cl3 Ryd(4p)	0.000676696	0.469097865 Hartree
43	Cl3 Cor(2p)	1.999996446	-7.249718609 Hartree
44	Cl3 Val(3p)	1.718381544	-0.344753988 Hartree
45	Cl3 Ryd(4p)	0.000905819	0.469500860 Hartree
46	Cl3 Cor(2p)	1.999995484	-7.251897121 Hartree
47	Cl3 Val(3p)	1.594098053	-0.344446303 Hartree
48	Cl3 Ryd(4p)	0.001154412	0.473088627 Hartree
49	Cl3 Ryd(3d)	0.000551224	0.846494898 Hartree
50	Cl3 Ryd(3d)	0.000761629	0.849282304 Hartree
51	Cl3 Ryd(3d)	0.003859384	0.916544108 Hartree
52	Cl3 Ryd(3d)	0.000985894	0.856739742 Hartree
53	Cl3 Ryd(3d)	0.001677936	0.859906952 Hartree
54	Cl4 Cor(1s)	1.999999996	-101.437402022 Hartree
55	Cl4 Cor(2s)	1.999995960	-9.627889616 Hartree
56	Cl4 Val(3s)	1.952326548	-0.802946640 Hartree
57	Cl4 Ryd(4s)	0.001137139	0.553081566 Hartree
58	Cl4 Ryd(5s)	0.000019261	4.191406555 Hartree
59	Cl4 Cor(2p)	1.999997882	-7.245961460 Hartree
60	Cl4 Val(3p)	1.960144746	-0.348092141 Hartree
61	Cl4 Ryd(4p)	0.000676696	0.469097865 Hartree
62	Cl4 Cor(2p)	1.999996446	-7.249718609 Hartree
63	Cl4 Val(3p)	1.718381544	-0.344753988 Hartree
64	Cl4 Ryd(4p)	0.000905819	0.469500860 Hartree
65	Cl4 Cor(2p)	1.999995484	-7.251897121 Hartree
66	Cl4 Val(3p)	1.594098053	-0.344446303 Hartree
67	Cl4 Ryd(4p)	0.001154412	0.473088627 Hartree
68	Cl4 Ryd(3d)	0.000551224	0.846494898 Hartree
69	Cl4 Ryd(3d)	0.000761629	0.849282304 Hartree
70	Cl4 Ryd(3d)	0.003859384	0.916544108 Hartree
71	Cl4 Ryd(3d)	0.000985894	0.856739742 Hartree
72	Cl4 Ryd(3d)	0.001677936	0.859906952 Hartree

Natural Hybrid Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999930	-88.004155407 Hartree
2	CR(2)S1 s(100.00%)	1.999988073	-9.246868299 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999982872	-6.106282773 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999985689	-6.111228901 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999992157	-6.111451961 Hartree
6	CR(1)O2 s(100.00%)	1.999998067	-19.229880218 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999996	-101.437402021 Hartree
8	CR(2)Cl3 s(100.00%)	1.999995960	-9.627889616 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997882	-7.245961460 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999996446	-7.249718609 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999995484	-7.251897121 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999996	-101.437402022 Hartree
13	CR(2)Cl4 s(100.00%)	1.999995960	-9.627889616 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997882	-7.245961460 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996446	-7.249718609 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999995484	-7.251897121 Hartree
17	LP(1)S1 s(74.65%)p0.34(25.32%)d0.00(0.03%)	1.997643002	-0.643045197 Hartree
18	LP(1)O2 s(74.12%)p0.35(25.85%)d0.00(0.04%)	1.995874523	-0.717491927 Hartree
19	LP(2)O2 s(2.20%)p44.22(97.42%)d0.17(0.38%)	1.710498318	-0.364520419 Hartree
20	LP(3)O2 s(0.00%)p1.00(99.60%)d0.00(0.40%)	1.678884866	-0.352306781 Hartree
21	LP(1)Cl3 s(90.66%)p0.10(9.34%)d0.00(0.00%)	1.999343600	-0.760757219 Hartree
22	LP(2)Cl3 s(2.03%)p48.14(97.92%)d0.02(0.04%)	1.960349640	-0.357844451 Hartree
23	LP(3)Cl3 s(0.55%)p99.99(99.41%)d0.08(0.04%)	1.947823067	-0.351363452 Hartree
24	LP(1)Cl4 s(90.66%)p0.10(9.34%)d0.00(0.00%)	1.999343600	-0.760757219 Hartree
25	LP(2)Cl4 s(2.03%)p48.14(97.92%)d0.02(0.04%)	1.960349640	-0.357844451 Hartree
26	LP(3)Cl4 s(0.55%)p99.99(99.41%)d0.08(0.04%)	1.947823067	-0.351363452 Hartree
27	BD(1)S1(O2) 1s(17.22%)p4.72(81.25%)d0.09(1.52%)	0.694940210	-0.146364893 Hartree
28	BD(1)O2(S1) 2s(23.74%)p3.18(75.53%)d0.03(0.73%)	1.363986094	-0.519212951 Hartree
29	BD(1)S1(Cl3) 1s(4.72%)p19.89(93.96%)d0.28(1.32%)	0.985902424	-0.326708902 Hartree
30	BD(1)Cl3(S1) 3s(6.75%)p13.76(92.86%)d0.06(0.39%)	1.324220375	-0.366135276 Hartree
31	BD(1)S1(Cl4) 1s(4.72%)p19.89(93.96%)d0.28(1.32%)	0.985902424	-0.326708902 Hartree
32	BD(1)Cl4(S1) 4s(6.75%)p13.76(92.86%)d0.06(0.39%)	1.324220375	-0.366135276 Hartree
33	RY(1)S1 s(0.00%)p1.00(5.39%)d17.54(94.61%)	0.039810395	0.698517236 Hartree
34	RY(2)S1 s(10.02%)p0.69(6.95%)d8.29(83.04%)	0.032395432	0.673179217 Hartree
35	RY(3)S1 s(13.61%)p3.31(45.05%)d3.04(41.34%)	0.021292492	0.535623272 Hartree
36	RY(4)S1 s(13.47%)p0.23(3.12%)d6.19(83.41%)	0.006663230	0.594792290 Hartree
37	RY(5)S1 s(0.00%)p1.00(26.97%)d2.71(73.03%)	0.005006307	0.525091885 Hartree
38	RY(6)S1 s(3.93%)p8.99(35.32%)d15.47(60.75%)	0.002178313	0.775980167 Hartree
39	RY(7)S1 s(0.00%)p1.00(69.57%)d0.44(30.43%)	0.000749065	0.542600729 Hartree
40	RY(8)S1 s(27.50%)p2.21(60.79%)d0.43(11.71%)	0.000374059	0.555354895 Hartree
41	RY(9)S1 s(32.37%)p1.61(52.11%)d0.48(15.52%)	0.000002646	0.534410981 Hartree
42	RY(10)S1 s(97.78%)p0.00(0.24%)d0.02(1.97%)	0.000000275	3.621527408 Hartree
43	RY(1)O2 s(25.49%)p2.91(74.05%)d0.02(0.46%)	0.002229393	1.210755769 Hartree
44	RY(2)O2 s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.001179606	0.951925810 Hartree
45	RY(3)O2 s(76.12%)p0.25(19.40%)d0.06(4.49%)	0.001002850	1.678334493 Hartree
46	RY(4)O2 s(1.65%)p1.35(2.22%)d58.33(96.13%)	0.000094558	2.055749393 Hartree
47	RY(5)O2 s(53.52%)p0.10(5.33%)d0.77(41.15%)	0.000046453	2.450881025 Hartree
48	RY(6)O2 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000034699	1.808472520 Hartree
49	RY(7)O2 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000013402	1.771535403 Hartree
50	RY(8)O2 s(0.91%)p98.58(89.33%)d10.77(9.76%)	0.000011148	1.132743999 Hartree
51	RY(9)O2 s(6.01%)p0.95(5.71%)d14.69(88.28%)	0.000004808	1.829030628 Hartree
52	RY(10)O2 s(36.26%)p0.14(5.15%)d1.62(58.59%)	0.000000111	2.376436750 Hartree
53	RY(1)Cl3 s(35.94%)p1.19(42.94%)d0.59(21.12%)	0.003059295	0.495405065 Hartree
54	RY(2)Cl3 s(8.74%)p3.63(31.77%)d6.81(59.49%)	0.001097840	0.727183555 Hartree
55	RY(3)Cl3 s(0.04%)p99.99(36.78%)d99.99(63.17%)	0.000438608	0.665824360 Hartree
56	RY(4)Cl3 s(2.14%)p26.40(56.46%)d19.36(41.40%)	0.000235361	0.684282711 Hartree
57	RY(5)Cl3 s(12.58%)p2.36(29.71%)d4.59(57.70%)	0.000084634	0.802383866 Hartree
58	RY(6)Cl3 s(14.60%)p2.10(30.63%)d3.75(54.77%)	0.000021704	0.797563318 Hartree
59	RY(7)Cl3 s(9.77%)p1.06(10.35%)d8.18(79.88%)	0.000003431	1.091108776 Hartree
60	RY(8)Cl3 s(16.21%)p0.72(11.61%)d4.45(72.18%)	0.000001025	0.798215410 Hartree
61	RY(9)Cl3 s(12.78%)p3.73(47.68%)d3.09(39.54%)	0.000001556	0.653027290 Hartree
62	RY(10)Cl3 s(87.21%)p0.03(2.53%)d0.12(10.26%)	0.000000151	3.766010450 Hartree
63	RY(1)Cl4 s(35.94%)p1.19(42.94%)d0.59(21.12%)	0.003059295	0.495405065 Hartree
64	RY(2)Cl4 s(8.74%)p3.63(31.77%)d6.81(59.49%)	0.001097840	0.727183555 Hartree
65	RY(3)Cl4 s(0.04%)p99.99(36.78%)d99.99(63.17%)	0.000438608	0.665824360 Hartree
66	RY(4)Cl4 s(2.14%)p26.40(56.46%)d19.36(41.40%)	0.000235361	0.684282711 Hartree
67	RY(5)Cl4 s(12.58%)p2.36(29.71%)d4.59(57.70%)	0.000084634	0.802383866 Hartree
68	RY(6)Cl4 s(14.60%)p2.10(30.63%)d3.75(54.77%)	0.000021704	0.797563318 Hartree
69	RY(7)Cl4 s(9.77%)p1.06(10.35%)d8.18(79.88%)	0.000003431	1.091108775 Hartree
70	RY(8)Cl4 s(16.21%)p0.72(11.61%)d4.45(72.18%)	0.000001025	0.798215411 Hartree
71	RY(9)Cl4 s(12.78%)p3.73(47.68%)d3.09(39.54%)	0.000001556	0.653027291 Hartree
72	RY(10)Cl4 s(87.21%)p0.03(2.53%)d0.12(10.26%)	0.000000151	3.766010450 Hartree

Natural Bond Orbitals

Display Range		- / 72
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	656	1.999999930	-88.004155407 Hartree
2	CR(2)S1	657	1.999988073	-9.246868299 Hartree
3	CR(3)S1	658	1.999982872	-6.106282773 Hartree
4	CR(4)S1	659	1.999985689	-6.111228901 Hartree
5	CR(5)S1	660	1.999992157	-6.111451961 Hartree
6	CR(1)O2	661	1.999998067	-19.229880218 Hartree
7	CR(1)Cl3	662	1.999999996	-101.437402021 Hartree
8	CR(2)Cl3	663	1.999995960	-9.627889616 Hartree
9	CR(3)Cl3	664	1.999997882	-7.245961460 Hartree
10	CR(4)Cl3	665	1.999996446	-7.249718609 Hartree
11	CR(5)Cl3	666	1.999995484	-7.251897121 Hartree
12	CR(1)Cl4	667	1.999999996	-101.437402022 Hartree
13	CR(2)Cl4	668	1.999995960	-9.627889616 Hartree
14	CR(3)Cl4	669	1.999997882	-7.245961460 Hartree
15	CR(4)Cl4	670	1.999996446	-7.249718609 Hartree
16	CR(5)Cl4	671	1.999995484	-7.251897121 Hartree
17	LP(1)S1	672	1.997643002	-0.643045197 Hartree
18	LP(1)O2	673	1.995874523	-0.717491927 Hartree
19	LP(2)O2	674	1.710498318	-0.364520419 Hartree
20	LP(3)O2	675	1.678884866	-0.352306781 Hartree
21	LP(1)Cl3	676	1.999343600	-0.760757219 Hartree
22	LP(2)Cl3	677	1.960349640	-0.357844451 Hartree
23	LP(3)Cl3	678	1.947823067	-0.351363452 Hartree
24	LP(1)Cl4	679	1.999343600	-0.760757219 Hartree
25	LP(2)Cl4	680	1.960349640	-0.357844451 Hartree
26	LP(3)Cl4	681	1.947823067	-0.351363452 Hartree
27	BD(1)S1-O2	682, 683	1.990941268	-0.881434513 Hartree
28	BD(1)S1-Cl3	684, 685	1.992633628	-0.568599619 Hartree
29	BD(1)S1-Cl4	686, 687	1.992633628	-0.568599619 Hartree
30	BD*(1)S1-O2		0.067985036	0.215856669 Hartree
31	BD*(1)S1-Cl3		0.317489171	-0.124244558 Hartree
32	BD*(1)S1-Cl4		0.317489171	-0.124244558 Hartree
33	RY(1)S1	688	0.039810395	0.698517236 Hartree
34	RY(2)S1	689	0.032395432	0.673179217 Hartree
35	RY(3)S1	690	0.021292492	0.535623272 Hartree
36	RY(4)S1	691	0.006663230	0.594792290 Hartree
37	RY(5)S1	692	0.005006307	0.525091885 Hartree
38	RY(6)S1	693	0.002178313	0.775980167 Hartree
39	RY(7)S1	694	0.000749065	0.542600729 Hartree
40	RY(8)S1	695	0.000374059	0.555354895 Hartree
41	RY(9)S1	696	0.000002646	0.534410981 Hartree
42	RY(10)S1	697	0.000000275	3.621527408 Hartree
43	RY(1)O2	698	0.002229393	1.210755769 Hartree
44	RY(2)O2	699	0.001179606	0.951925810 Hartree
45	RY(3)O2	700	0.001002850	1.678334493 Hartree
46	RY(4)O2	701	0.000094558	2.055749393 Hartree
47	RY(5)O2	702	0.000046453	2.450881025 Hartree
48	RY(6)O2	703	0.000034699	1.808472520 Hartree
49	RY(7)O2	704	0.000013402	1.771535403 Hartree
50	RY(8)O2	705	0.000011148	1.132743999 Hartree
51	RY(9)O2	706	0.000004808	1.829030628 Hartree
52	RY(10)O2	707	0.000000111	2.376436750 Hartree
53	RY(1)Cl3	708	0.003059295	0.495405065 Hartree
54	RY(2)Cl3	709	0.001097840	0.727183555 Hartree
55	RY(3)Cl3	710	0.000438608	0.665824360 Hartree
56	RY(4)Cl3	711	0.000235361	0.684282711 Hartree
57	RY(5)Cl3	712	0.000084634	0.802383866 Hartree
58	RY(6)Cl3	713	0.000021704	0.797563318 Hartree
59	RY(7)Cl3	714	0.000003431	1.091108776 Hartree
60	RY(8)Cl3	715	0.000001025	0.798215410 Hartree
61	RY(9)Cl3	716	0.000001556	0.653027290 Hartree
62	RY(10)Cl3	717	0.000000151	3.766010450 Hartree
63	RY(1)Cl4	718	0.003059295	0.495405065 Hartree
64	RY(2)Cl4	719	0.001097840	0.727183555 Hartree
65	RY(3)Cl4	720	0.000438608	0.665824360 Hartree
66	RY(4)Cl4	721	0.000235361	0.684282711 Hartree
67	RY(5)Cl4	722	0.000084634	0.802383866 Hartree
68	RY(6)Cl4	723	0.000021704	0.797563318 Hartree
69	RY(7)Cl4	724	0.000003431	1.091108775 Hartree
70	RY(8)Cl4	725	0.000001025	0.798215411 Hartree
71	RY(9)Cl4	726	0.000001556	0.653027291 Hartree
72	RY(10)Cl4	727	0.000000151	3.766010450 Hartree

Quote

The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn

WebMO Job Summary

379094: OSCl2 thionyl chloride, 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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