WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CS₂
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-834.488868405 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294242)
CPU time	1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	3.2346917	0.10789770102
c	3.2346917	0.10789770102

Partial Charges

Atom	Symbol	Charge
1	C	-0.049986
2	S	0.024993
3	S	0.024993

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-88.91659 Hartree
2	SGG	2	-88.91659 Hartree
3	SGG	2	-10.31782 Hartree
4	SGU	2	-7.97993 Hartree
5	SGG	2	-7.97987 Hartree
6	SGU	2	-5.94363 Hartree
7	SGG	2	-5.94355 Hartree
8	PIG	2	-5.93844 Hartree
9	PIG	2	-5.93844 Hartree
10	PIU	2	-5.93842 Hartree
11	PIU	2	-5.93842 Hartree
12	SGG	2	-0.86408 Hartree
13	SGU	2	-0.77510 Hartree
14	SGG	2	-0.51197 Hartree
15	SGU	2	-0.43330 Hartree
16	PIU	2	-0.39168 Hartree
17	PIU	2	-0.39168 Hartree
18	PIG	2	-0.27776 Hartree
19	PIG	2	-0.27776 Hartree
20	PIU	0	-0.07494 Hartree
21	PIU	0	-0.07494 Hartree
22	SGG	0	0.04924 Hartree
23	SGU	0	0.12136 Hartree
24	SGG	0	0.17604 Hartree
25	SGU	0	0.29367 Hartree
26	PIU	0	0.31951 Hartree
27	PIU	0	0.31951 Hartree
28	SGG	0	0.33893 Hartree
29	PIG	0	0.37607 Hartree
30	PIG	0	0.37607 Hartree
31	SGU	0	0.54113 Hartree
32	PIU	0	0.58608 Hartree
33	PIU	0	0.58608 Hartree
34	PIG	0	0.65655 Hartree
35	PIG	0	0.65655 Hartree
36	DLTG	0	0.73992 Hartree
37	DLTG	0	0.73992 Hartree
38	DLTU	0	0.74924 Hartree
39	DLTU	0	0.74924 Hartree
40	SGG	0	0.91291 Hartree
41	PIU	0	0.93123 Hartree
42	PIU	0	0.93123 Hartree
43	SGU	0	1.00512 Hartree
44	SGG	0	1.03795 Hartree
45	SGU	0	1.28171 Hartree
46	DLTG	0	1.64056 Hartree
47	DLTG	0	1.64056 Hartree
48	PIG	0	1.94791 Hartree
49	PIG	0	1.94791 Hartree
50	SGG	0	2.66143 Hartree
51	SGG	0	3.87489 Hartree
52	SGU	0	3.90767 Hartree
53	SGG	0	4.23370 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.41273
2	S	0.20637
3	S	0.20637

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995212	-10.317783178 Hartree
2	C1 Val(2s)	1.153900046	-0.361237590 Hartree
3	C1 Ryd(3s)	0.000241919	2.143055907 Hartree
4	C1 Ryd(4s)	0.000002138	2.774998419 Hartree
5	C1 Val(2p)	1.016304534	-0.212784811 Hartree
6	C1 Ryd(3p)	0.000287463	0.575314469 Hartree
7	C1 Val(2p)	1.016304534	-0.212784811 Hartree
8	C1 Ryd(3p)	0.000287463	0.575314469 Hartree
9	C1 Val(2p)	1.203055326	-0.208651169 Hartree
10	C1 Ryd(3p)	0.012107541	0.872942938 Hartree
11	C1 Ryd(3d)	0.000000000	1.624630100 Hartree
12	C1 Ryd(3d)	0.003081239	1.750228943 Hartree
13	C1 Ryd(3d)	0.003081239	1.750228943 Hartree
14	C1 Ryd(3d)	0.000000000	1.624630592 Hartree
15	C1 Ryd(3d)	0.004083629	2.409279368 Hartree
16	S2 Cor(1s)	1.999999932	-88.002802984 Hartree
17	S2 Cor(2s)	1.999993256	-8.893432576 Hartree
18	S2 Val(3s)	1.731362196	-0.538861151 Hartree
19	S2 Ryd(4s)	0.008139426	0.386522680 Hartree
20	S2 Ryd(5s)	0.000002297	3.904369249 Hartree
21	S2 Cor(2p)	1.999997665	-5.938409785 Hartree
22	S2 Val(3p)	1.482231082	-0.247733312 Hartree
23	S2 Ryd(4p)	0.003231178	0.362436674 Hartree
24	S2 Cor(2p)	1.999997665	-5.938409785 Hartree
25	S2 Val(3p)	1.482231082	-0.247733312 Hartree
26	S2 Ryd(4p)	0.003231178	0.362436674 Hartree
27	S2 Cor(2p)	1.999974990	-5.943574232 Hartree
28	S2 Val(3p)	1.061486873	-0.160865703 Hartree
29	S2 Ryd(4p)	0.004127917	0.346351080 Hartree
30	S2 Ryd(3d)	0.000000000	0.752545489 Hartree
31	S2 Ryd(3d)	0.004703458	0.865385201 Hartree
32	S2 Ryd(3d)	0.004703458	0.865385201 Hartree
33	S2 Ryd(3d)	0.000000000	0.752543853 Hartree
34	S2 Ryd(3d)	0.008220207	1.172659805 Hartree
35	S3 Cor(1s)	1.999999932	-88.002802983 Hartree
36	S3 Cor(2s)	1.999993256	-8.893432576 Hartree
37	S3 Val(3s)	1.731362196	-0.538861151 Hartree
38	S3 Ryd(4s)	0.008139426	0.386522680 Hartree
39	S3 Ryd(5s)	0.000002297	3.904369249 Hartree
40	S3 Cor(2p)	1.999997665	-5.938409785 Hartree
41	S3 Val(3p)	1.482231082	-0.247733312 Hartree
42	S3 Ryd(4p)	0.003231178	0.362436674 Hartree
43	S3 Cor(2p)	1.999997665	-5.938409785 Hartree
44	S3 Val(3p)	1.482231082	-0.247733312 Hartree
45	S3 Ryd(4p)	0.003231178	0.362436674 Hartree
46	S3 Cor(2p)	1.999974990	-5.943574232 Hartree
47	S3 Val(3p)	1.061486873	-0.160865703 Hartree
48	S3 Ryd(4p)	0.004127917	0.346351080 Hartree
49	S3 Ryd(3d)	0.000000000	0.752545489 Hartree
50	S3 Ryd(3d)	0.004703458	0.865385201 Hartree
51	S3 Ryd(3d)	0.004703458	0.865385201 Hartree
52	S3 Ryd(3d)	0.000000000	0.752543853 Hartree
53	S3 Ryd(3d)	0.008220207	1.172659805 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995212	-10.317783178 Hartree
2	CR(1)S2 s(100.00%)	1.999999932	-88.002802984 Hartree
3	CR(2)S2 s(100.00%)	1.999993256	-8.893432576 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999997665	-5.938409785 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999997665	-5.938409785 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999974990	-5.943574232 Hartree
7	CR(1)S3 s(100.00%)	1.999999932	-88.002802983 Hartree
8	CR(2)S3 s(100.00%)	1.999993256	-8.893432576 Hartree
9	CR(3)S3 s(0.00%)p1.00(100.00%)	1.999997665	-5.938409785 Hartree
10	CR(4)S3 s(0.00%)p1.00(100.00%)	1.999997665	-5.938409785 Hartree
11	CR(5)S3 s(0.00%)p1.00(100.00%)	1.999974990	-5.943574232 Hartree
12	LP(1)C1 s(0.00%)p1.00(100.00%)	1.016590883	-0.213576098 Hartree
13	LP(2)C1 s(0.00%)p1.00(100.00%)	1.016590883	-0.213576098 Hartree
14	LP(1)S2 s(78.50%)p0.27(21.46%)d0.00(0.04%)	1.980216715	-0.559118080 Hartree
15	LP(1)S3 s(78.50%)p0.27(21.46%)d0.00(0.04%)	1.980216715	-0.559118080 Hartree
16	BD(1)C1(S2) 1s(49.82%)p1.00(50.00%)d0.00(0.18%)	1.180980163	-0.284239351 Hartree
17	BD(1)S2(C1) 2s(22.22%)p3.46(76.88%)d0.04(0.90%)	0.832862577	-0.093971324 Hartree
18	BD(1)C1(S3) 1s(49.82%)p1.00(50.00%)d0.00(0.18%)	1.180980163	-0.284239351 Hartree
19	BD(1)S3(C1) 3s(22.22%)p3.46(76.88%)d0.04(0.90%)	0.832862577	-0.093971324 Hartree
20	BD(1)S2(S3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.484241669	-0.248884417 Hartree
21	BD(1)S3(S2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.484241669	-0.248884417 Hartree
22	BD(2)S2(S3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.484241669	-0.248884417 Hartree
23	BD(2)S3(S2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.484241669	-0.248884417 Hartree
24	RY(1)C1 s(0.00%)p1.00(100.00%)	0.011182497	0.874465245 Hartree
25	RY(2)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003081239	1.750228943 Hartree
26	RY(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003081239	1.750228943 Hartree
27	RY(4)C1 s(99.40%)p0.00(0.00%)d0.01(0.60%)	0.000244639	2.104884671 Hartree
28	RY(5)C1 s(95.09%)p0.00(0.00%)d0.05(4.91%)	0.000002201	2.804874629 Hartree
29	RY(6)C1 s(0.00%)p1.00(100.00%)	0.000001114	0.576105756 Hartree
30	RY(7)C1 s(0.00%)p1.00(100.00%)	0.000001114	0.576105756 Hartree
31	RY(8)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.624630100 Hartree
32	RY(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.624630592 Hartree
33	RY(10)C1 s(5.86%)p0.00(0.00%)d16.07(94.14%)	0.000000936	2.414642029 Hartree
34	RY(1)S2 s(0.00%)p1.00(67.87%)d0.47(32.13%)	0.005923597	0.472914417 Hartree
35	RY(2)S2 s(0.00%)p1.00(67.87%)d0.47(32.13%)	0.005923597	0.472914417 Hartree
36	RY(3)S2 s(3.30%)p27.04(89.12%)d2.30(7.58%)	0.000162663	0.458053757 Hartree
37	RY(4)S2 s(34.17%)p0.33(11.13%)d1.60(54.70%)	0.000084898	0.672028212 Hartree
38	RY(5)S2 s(63.73%)p0.01(0.47%)d0.56(35.80%)	0.000011930	0.841819811 Hartree
39	RY(6)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.752545489 Hartree
40	RY(7)S2 s(0.00%)p1.00(32.20%)d2.11(67.80%)	0.000000451	0.756058563 Hartree
41	RY(8)S2 s(0.00%)p1.00(32.20%)d2.11(67.80%)	0.000000451	0.756058563 Hartree
42	RY(9)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.752543853 Hartree
43	RY(10)S2 s(98.08%)p0.01(0.93%)d0.01(0.99%)	0.000000132	3.791363584 Hartree
44	RY(1)S3 s(0.00%)p1.00(67.87%)d0.47(32.13%)	0.005923597	0.472914417 Hartree
45	RY(2)S3 s(0.00%)p1.00(67.87%)d0.47(32.13%)	0.005923597	0.472914417 Hartree
46	RY(3)S3 s(3.30%)p27.04(89.12%)d2.30(7.58%)	0.000162663	0.458053757 Hartree
47	RY(4)S3 s(34.17%)p0.33(11.13%)d1.60(54.70%)	0.000084898	0.672028212 Hartree
48	RY(5)S3 s(63.73%)p0.01(0.47%)d0.56(35.80%)	0.000011930	0.841819811 Hartree
49	RY(6)S3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.752545489 Hartree
50	RY(7)S3 s(0.00%)p1.00(32.20%)d2.11(67.80%)	0.000000451	0.756058563 Hartree
51	RY(8)S3 s(0.00%)p1.00(32.20%)d2.11(67.80%)	0.000000451	0.756058563 Hartree
52	RY(9)S3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.752543853 Hartree
53	RY(10)S3 s(98.08%)p0.01(0.93%)d0.01(0.99%)	0.000000132	3.791363584 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	46	1.999995212	-10.317783178 Hartree
2	CR(1)S2	47	1.999999932	-88.002802984 Hartree
3	CR(2)S2	48	1.999993256	-8.893432576 Hartree
4	CR(3)S2	49	1.999997665	-5.938409785 Hartree
5	CR(4)S2	50	1.999997665	-5.938409785 Hartree
6	CR(5)S2	51	1.999974990	-5.943574232 Hartree
7	CR(1)S3	52	1.999999932	-88.002802983 Hartree
8	CR(2)S3	53	1.999993256	-8.893432576 Hartree
9	CR(3)S3	54	1.999997665	-5.938409785 Hartree
10	CR(4)S3	55	1.999997665	-5.938409785 Hartree
11	CR(5)S3	56	1.999974990	-5.943574232 Hartree
12	LP(1)C1	57	1.016590883	-0.213576098 Hartree
13	LP(2)C1	58	1.016590883	-0.213576098 Hartree
14	LP(1)S2	59	1.980216715	-0.559118080 Hartree
15	LP(1)S3	60	1.980216715	-0.559118080 Hartree
16	BD(1)C1-S2	61, 62	1.999589099	-0.722043570 Hartree
17	BD(1)C1-S3	63, 64	1.999589099	-0.722043570 Hartree
18	BD(1)S2-S3	65, 66	1.996920128	-0.274651828 Hartree
19	BD(2)S2-S3	67, 68	1.996920128	-0.274651828 Hartree
20	BD*(1)C1-S2		0.014253641	0.343832895 Hartree
21	BD*(1)C1-S3		0.014253641	0.343832895 Hartree
22	BD*(1)S2-S3		0.971563210	-0.223117006 Hartree
23	BD*(2)S2-S3		0.971563210	-0.223117006 Hartree
24	RY(1)C1	69	0.011182497	0.874465245 Hartree
25	RY(2)C1	70	0.003081239	1.750228943 Hartree
26	RY(3)C1	71	0.003081239	1.750228943 Hartree
27	RY(4)C1	72	0.000244639	2.104884671 Hartree
28	RY(5)C1	73	0.000002201	2.804874629 Hartree
29	RY(6)C1	74	0.000001114	0.576105756 Hartree
30	RY(7)C1	75	0.000001114	0.576105756 Hartree
31	RY(8)C1	76	0.000000000	1.624630100 Hartree
32	RY(9)C1	77	0.000000000	1.624630592 Hartree
33	RY(10)C1	78	0.000000936	2.414642029 Hartree
34	RY(1)S2	79	0.005923597	0.472914417 Hartree
35	RY(2)S2	80	0.005923597	0.472914417 Hartree
36	RY(3)S2	81	0.000162663	0.458053757 Hartree
37	RY(4)S2	82	0.000084898	0.672028212 Hartree
38	RY(5)S2	83	0.000011930	0.841819811 Hartree
39	RY(6)S2	84	0.000000000	0.752545489 Hartree
40	RY(7)S2	85	0.000000451	0.756058563 Hartree
41	RY(8)S2	86	0.000000451	0.756058563 Hartree
42	RY(9)S2	87	0.000000000	0.752543853 Hartree
43	RY(10)S2	88	0.000000132	3.791363584 Hartree
44	RY(1)S3	89	0.005923597	0.472914417 Hartree
45	RY(2)S3	90	0.005923597	0.472914417 Hartree
46	RY(3)S3	91	0.000162663	0.458053757 Hartree
47	RY(4)S3	92	0.000084898	0.672028212 Hartree
48	RY(5)S3	93	0.000011930	0.841819811 Hartree
49	RY(6)S3	94	0.000000000	0.752545489 Hartree
50	RY(7)S3	95	0.000000451	0.756058563 Hartree
51	RY(8)S3	96	0.000000451	0.756058563 Hartree
52	RY(9)S3	97	0.000000000	0.752543853 Hartree
53	RY(10)S3	98	0.000000132	3.791363584 Hartree

Quote

IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.

WebMO Job Summary

286472: CS2, 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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