WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H6S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-478.013808431 Hartree
Dipole Moment	1.7210 Debye
Server	batch (294249)
CPU time	2.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	17.6207537	0.58776507646
b	7.3919750	0.24656974526
c	5.5783684	0.18607434080

Atom	Symbol	Charge
1	C	-0.577768
2	S	0.089476
3	C	-0.577768
4	H	0.174793
5	H	0.183443
6	H	0.174793
7	H	0.183443
8	H	0.174793
9	H	0.174793

Display Range		- / 61
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-88.86756 Hartree
2	B2	2	-10.20840 Hartree
3	A1	2	-10.20840 Hartree
4	A1	2	-7.92852 Hartree
5	B2	2	-5.89391 Hartree
6	A1	2	-5.89013 Hartree
7	B1	2	-5.88276 Hartree
8	A1	2	-0.79116 Hartree
9	B2	2	-0.70352 Hartree
10	A1	2	-0.59687 Hartree
11	A1	2	-0.43900 Hartree
12	B1	2	-0.43689 Hartree
13	B2	2	-0.42354 Hartree
14	A2	2	-0.40807 Hartree
15	B2	2	-0.36196 Hartree
16	A1	2	-0.31033 Hartree
17	B1	2	-0.21702 Hartree
18	B2	0	0.04385 Hartree
19	A1	0	0.08535 Hartree
20	A1	0	0.09906 Hartree
21	A1	0	0.12977 Hartree
22	B1	0	0.14639 Hartree
23	B2	0	0.15972 Hartree
24	A2	0	0.16717 Hartree
25	B2	0	0.18112 Hartree
26	A1	0	0.37539 Hartree
27	B2	0	0.39367 Hartree
28	A1	0	0.40130 Hartree
29	B1	0	0.40259 Hartree
30	A1	0	0.44902 Hartree
31	A2	0	0.51649 Hartree
32	B1	0	0.56130 Hartree
33	A1	0	0.58979 Hartree
34	B2	0	0.59645 Hartree
35	B2	0	0.75467 Hartree
36	A1	0	0.82157 Hartree
37	B1	0	0.82970 Hartree
38	B2	0	0.85878 Hartree
39	A1	0	0.87690 Hartree
40	A2	0	0.89012 Hartree
41	B1	0	0.90638 Hartree
42	A2	0	0.90899 Hartree
43	A1	0	0.91499 Hartree
44	B2	0	0.93162 Hartree
45	A1	0	0.98073 Hartree
46	B2	0	1.03378 Hartree
47	A1	0	1.23091 Hartree
48	B2	0	1.30587 Hartree
49	B2	0	1.67503 Hartree
50	A2	0	1.68292 Hartree
51	B1	0	1.71862 Hartree
52	A1	0	1.75302 Hartree
53	A1	0	2.09179 Hartree
54	B2	0	2.19618 Hartree
55	B1	0	2.20852 Hartree
56	A1	0	2.24449 Hartree
57	B2	0	2.24670 Hartree
58	A2	0	2.24730 Hartree
59	A1	0	3.91402 Hartree
60	A1	0	4.19176 Hartree
61	B2	0	4.19708 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.82907
2	S	0.20429
3	C	-0.82907
4	H	0.23609
5	H	0.25475
6	H	0.23609
7	H	0.25475
8	H	0.23609
9	H	0.23609

Display Range		- / 61
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994538	-10.208364850 Hartree
2	C1 Val(2s)	1.197460001	-0.266905381 Hartree
3	C1 Ryd(3s)	0.000803372	1.172606567 Hartree
4	C1 Ryd(4s)	0.000009000	4.121073588 Hartree
5	C1 Val(2p)	1.267255605	-0.107159400 Hartree
6	C1 Ryd(3p)	0.000491777	0.606316069 Hartree
7	C1 Val(2p)	1.160872260	-0.125523142 Hartree
8	C1 Ryd(3p)	0.001357373	0.652988168 Hartree
9	C1 Val(2p)	1.194581153	-0.119064663 Hartree
10	C1 Ryd(3p)	0.000545440	0.625526457 Hartree
11	C1 Ryd(3d)	0.000355824	1.656563926 Hartree
12	C1 Ryd(3d)	0.001743559	2.147893168 Hartree
13	C1 Ryd(3d)	0.001946494	2.050348491 Hartree
14	C1 Ryd(3d)	0.001477762	2.110458929 Hartree
15	C1 Ryd(3d)	0.000177072	1.673584258 Hartree
16	S2 Cor(1s)	1.999999962	-88.292436421 Hartree
17	S2 Cor(2s)	1.999992552	-8.503018616 Hartree
18	S2 Val(3s)	1.693947494	-0.515249980 Hartree
19	S2 Ryd(4s)	0.006218293	0.514632556 Hartree
20	S2 Ryd(5s)	0.000000545	3.946946792 Hartree
21	S2 Cor(2p)	1.999996884	-5.882690803 Hartree
22	S2 Val(3p)	1.935101178	-0.217620521 Hartree
23	S2 Ryd(4p)	0.007291508	0.414037242 Hartree
24	S2 Cor(2p)	1.999986266	-5.893799998 Hartree
25	S2 Val(3p)	0.854903432	-0.127145786 Hartree
26	S2 Ryd(4p)	0.007685172	0.408017393 Hartree
27	S2 Cor(2p)	1.999992850	-5.890210068 Hartree
28	S2 Val(3p)	1.271333272	-0.169291458 Hartree
29	S2 Ryd(4p)	0.000852847	0.387718035 Hartree
30	S2 Ryd(3d)	0.001107596	0.886725220 Hartree
31	S2 Ryd(3d)	0.001430848	0.874628241 Hartree
32	S2 Ryd(3d)	0.009797904	1.123053700 Hartree
33	S2 Ryd(3d)	0.003547450	1.012200395 Hartree
34	S2 Ryd(3d)	0.002524428	0.901942193 Hartree
35	C3 Cor(1s)	1.999994538	-10.208364850 Hartree
36	C3 Val(2s)	1.197460001	-0.266905381 Hartree
37	C3 Ryd(3s)	0.000803372	1.172606567 Hartree
38	C3 Ryd(4s)	0.000009000	4.121073588 Hartree
39	C3 Val(2p)	1.267255605	-0.107159400 Hartree
40	C3 Ryd(3p)	0.000491777	0.606316069 Hartree
41	C3 Val(2p)	1.160872260	-0.125523142 Hartree
42	C3 Ryd(3p)	0.001357373	0.652988168 Hartree
43	C3 Val(2p)	1.194581153	-0.119064663 Hartree
44	C3 Ryd(3p)	0.000545440	0.625526457 Hartree
45	C3 Ryd(3d)	0.000355824	1.656563926 Hartree
46	C3 Ryd(3d)	0.001743559	2.147893168 Hartree
47	C3 Ryd(3d)	0.001946494	2.050348491 Hartree
48	C3 Ryd(3d)	0.001477762	2.110458929 Hartree
49	C3 Ryd(3d)	0.000177072	1.673584258 Hartree
50	H4 Val(1s)	0.761707191	0.092877051 Hartree
51	H4 Ryd(2s)	0.002202550	0.638690678 Hartree
52	H5 Val(1s)	0.744495615	0.098243478 Hartree
53	H5 Ryd(2s)	0.000758432	0.630467173 Hartree
54	H6 Val(1s)	0.761707191	0.092877051 Hartree
55	H6 Ryd(2s)	0.002202550	0.638690678 Hartree
56	H7 Val(1s)	0.744495615	0.098243478 Hartree
57	H7 Ryd(2s)	0.000758432	0.630467173 Hartree
58	H8 Val(1s)	0.761707191	0.092877051 Hartree
59	H8 Ryd(2s)	0.002202550	0.638690678 Hartree
60	H9 Val(1s)	0.761707191	0.092877051 Hartree
61	H9 Ryd(2s)	0.002202550	0.638690678 Hartree

Display Range		- / 61
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994538	-10.208364850 Hartree
2	CR(1)S2 s(100.00%)	1.999999962	-88.292436421 Hartree
3	CR(2)S2 s(100.00%)	1.999992552	-8.503018616 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999996884	-5.882690803 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999986266	-5.893799998 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999992850	-5.890210068 Hartree
7	CR(1)C3 s(100.00%)	1.999994538	-10.208364850 Hartree
8	LP(1)S2 s(70.80%)p0.41(29.18%)d0.00(0.02%)	1.987568312	-0.478612867 Hartree
9	LP(2)S2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.939995064	-0.219143001 Hartree
10	BD(1)C1(S2) 1s(22.45%)p3.45(77.41%)d0.01(0.13%)	1.070389455	-0.189986488 Hartree
11	BD(1)S2(C1) 2s(14.80%)p5.71(84.48%)d0.05(0.72%)	0.929355062	-0.144363171 Hartree
12	BD(1)C1(H7) 1s(25.18%)p2.97(74.73%)d0.00(0.09%)	1.251379422	-0.137061929 Hartree
13	BD(1)H7(C1) 7s(100.00%)	0.744495273	0.098643674 Hartree
14	BD(1)C1(H8) 1s(26.17%)p2.82(73.74%)d0.00(0.09%)	1.251862933	-0.137648350 Hartree
15	BD(1)H8(C1) 8s(100.00%)	0.761687661	0.095849056 Hartree
16	BD(1)C1(H9) 1s(26.17%)p2.82(73.74%)d0.00(0.09%)	1.251862933	-0.137648350 Hartree
17	BD(1)H9(C1) 9s(100.00%)	0.761687661	0.095849056 Hartree
18	BD(1)S2(C3) 2s(14.80%)p5.71(84.48%)d0.05(0.72%)	0.929355062	-0.144363171 Hartree
19	BD(1)C3(S2) 3s(22.45%)p3.45(77.41%)d0.01(0.13%)	1.070389455	-0.189986488 Hartree
20	BD(1)C3(H4) 3s(26.17%)p2.82(73.74%)d0.00(0.09%)	1.251862933	-0.137648350 Hartree
21	BD(1)H4(C3) 4s(100.00%)	0.761687661	0.095849056 Hartree
22	BD(1)C3(H5) 3s(25.18%)p2.97(74.73%)d0.00(0.09%)	1.251379422	-0.137061929 Hartree
23	BD(1)H5(C3) 5s(100.00%)	0.744495273	0.098643674 Hartree
24	BD(1)C3(H6) 3s(26.17%)p2.82(73.74%)d0.00(0.09%)	1.251862933	-0.137648350 Hartree
25	BD(1)H6(C3) 6s(100.00%)	0.761687661	0.095849056 Hartree
26	RY(1)C1 s(36.94%)p1.29(47.78%)d0.41(15.28%)	0.001851911	1.144708233 Hartree
27	RY(2)C1 s(0.00%)p1.00(37.92%)d1.64(62.08%)	0.001273553	1.370075334 Hartree
28	RY(3)C1 s(1.30%)p69.55(90.61%)d6.21(8.08%)	0.000425921	0.756449502 Hartree
29	RY(4)C1 s(21.67%)p2.21(47.96%)d1.40(30.38%)	0.000014205	1.231751674 Hartree
30	RY(5)C1 s(0.00%)p1.00(43.28%)d1.31(56.72%)	0.000006831	1.170109859 Hartree
31	RY(6)C1 s(20.59%)p0.44(9.03%)d3.42(70.38%)	0.000007227	1.612714795 Hartree
32	RY(7)C1 s(33.61%)p0.08(2.71%)d1.90(63.69%)	0.000002119	2.382108957 Hartree
33	RY(8)C1 s(76.59%)p0.02(1.60%)d0.28(21.81%)	0.000000003	3.075219591 Hartree
34	RY(9)C1 s(0.00%)p1.00(18.92%)d4.29(81.08%)	0.000000022	1.864140620 Hartree
35	RY(10)C1 s(9.33%)p0.06(0.58%)d9.66(90.09%)	0.000000158	2.193773587 Hartree
36	RY(1)S2 s(0.00%)p1.00(76.13%)d0.31(23.87%)	0.003826992	0.466014297 Hartree
37	RY(2)S2 s(23.80%)p0.44(10.45%)d2.76(65.76%)	0.003670747	0.678062202 Hartree
38	RY(3)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001107596	0.886725220 Hartree
39	RY(4)S2 s(0.00%)p1.00(1.32%)d74.63(98.68%)	0.000662112	1.112021536 Hartree
40	RY(5)S2 s(53.98%)p0.79(42.48%)d0.07(3.54%)	0.000183263	0.527979133 Hartree
41	RY(6)S2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.000013005	0.385895121 Hartree
42	RY(7)S2 s(0.00%)p1.00(23.89%)d3.19(76.11%)	0.000001478	0.824173666 Hartree
43	RY(8)S2 s(1.34%)p1.00(1.34%)d72.57(97.32%)	0.000002333	1.005087705 Hartree
44	RY(9)S2 s(98.70%)p0.01(1.06%)d0.00(0.24%)	0.000000001	3.899640781 Hartree
45	RY(10)S2 s(21.78%)p2.09(45.44%)d1.50(32.78%)	0.000000941	0.641476572 Hartree
46	RY(1)C3 s(36.94%)p1.29(47.78%)d0.41(15.28%)	0.001851911	1.144708233 Hartree
47	RY(2)C3 s(0.00%)p1.00(37.92%)d1.64(62.08%)	0.001273553	1.370075334 Hartree
48	RY(3)C3 s(1.30%)p69.55(90.61%)d6.21(8.08%)	0.000425921	0.756449502 Hartree
49	RY(4)C3 s(21.67%)p2.21(47.96%)d1.40(30.38%)	0.000014205	1.231751673 Hartree
50	RY(5)C3 s(0.00%)p1.00(43.28%)d1.31(56.72%)	0.000006831	1.170109859 Hartree
51	RY(6)C3 s(20.59%)p0.44(9.03%)d3.42(70.38%)	0.000007227	1.612714795 Hartree
52	RY(7)C3 s(33.61%)p0.08(2.71%)d1.90(63.69%)	0.000002119	2.382108957 Hartree
53	RY(8)C3 s(76.59%)p0.02(1.60%)d0.28(21.81%)	0.000000003	3.075219606 Hartree
54	RY(9)C3 s(0.00%)p1.00(18.92%)d4.29(81.08%)	0.000000022	1.864140620 Hartree
55	RY(10)C3 s(9.33%)p0.06(0.58%)d9.66(90.09%)	0.000000158	2.193773572 Hartree
56	RY(1)H4 s(100.00%)	0.002222079	0.635718672 Hartree
57	RY(1)H5 s(100.00%)	0.000758774	0.630066976 Hartree
58	RY(1)H6 s(100.00%)	0.002222079	0.635718672 Hartree
59	RY(1)H7 s(100.00%)	0.000758774	0.630066976 Hartree
60	RY(1)H8 s(100.00%)	0.002222079	0.635718672 Hartree
61	RY(1)H9 s(100.00%)	0.002222079	0.635718672 Hartree

Display Range		- / 61
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	372	1.999994538	-10.208364850 Hartree
2	CR(1)S2	373	1.999999962	-88.292436421 Hartree
3	CR(2)S2	374	1.999992552	-8.503018616 Hartree
4	CR(3)S2	375	1.999996884	-5.882690803 Hartree
5	CR(4)S2	376	1.999986266	-5.893799998 Hartree
6	CR(5)S2	377	1.999992850	-5.890210068 Hartree
7	CR(1)C3	378	1.999994538	-10.208364850 Hartree
8	LP(1)S2	379	1.987568312	-0.478612867 Hartree
9	LP(2)S2	380	1.939995064	-0.219143001 Hartree
10	BD(1)C1-S2	381, 382	1.990721340	-0.505799485 Hartree
11	BD(1)C1-H7	383, 384	1.991056170	-0.490210755 Hartree
12	BD(1)C1-H8	385, 386	1.996859865	-0.490251281 Hartree
13	BD(1)C1-H9	387, 388	1.996859865	-0.490251281 Hartree
14	BD(1)S2-C3	389, 390	1.990721340	-0.505799485 Hartree
15	BD(1)C3-H4	391, 392	1.996859865	-0.490251281 Hartree
16	BD(1)C3-H5	393, 394	1.991056170	-0.490210755 Hartree
17	BD(1)C3-H6	395, 396	1.996859865	-0.490251281 Hartree
18	BD*(1)C1-S2		0.009023177	0.171449827 Hartree
19	BD*(1)C1-H7		0.004818526	0.451792500 Hartree
20	BD*(1)C1-H8		0.016690730	0.448451987 Hartree
21	BD*(1)C1-H9		0.016690730	0.448451987 Hartree
22	BD*(1)S2-C3		0.009023177	0.171449827 Hartree
23	BD*(1)C3-H4		0.016690730	0.448451987 Hartree
24	BD*(1)C3-H5		0.004818526	0.451792500 Hartree
25	BD*(1)C3-H6		0.016690730	0.448451987 Hartree
26	RY(1)C1	397	0.001851911	1.144708233 Hartree
27	RY(2)C1	398	0.001273553	1.370075334 Hartree
28	RY(3)C1	399	0.000425921	0.756449502 Hartree
29	RY(4)C1	400	0.000014205	1.231751674 Hartree
30	RY(5)C1	401	0.000006831	1.170109859 Hartree
31	RY(6)C1	402	0.000007227	1.612714795 Hartree
32	RY(7)C1	403	0.000002119	2.382108957 Hartree
33	RY(8)C1	404	0.000000003	3.075219591 Hartree
34	RY(9)C1	405	0.000000022	1.864140620 Hartree
35	RY(10)C1	406	0.000000158	2.193773587 Hartree
36	RY(1)S2	407	0.003826992	0.466014297 Hartree
37	RY(2)S2	408	0.003670747	0.678062202 Hartree
38	RY(3)S2	409	0.001107596	0.886725220 Hartree
39	RY(4)S2	410	0.000662112	1.112021536 Hartree
40	RY(5)S2	411	0.000183263	0.527979133 Hartree
41	RY(6)S2	412	0.000013005	0.385895121 Hartree
42	RY(7)S2	413	0.000001478	0.824173666 Hartree
43	RY(8)S2	414	0.000002333	1.005087705 Hartree
44	RY(9)S2	415	0.000000001	3.899640781 Hartree
45	RY(10)S2	416	0.000000941	0.641476572 Hartree
46	RY(1)C3	417	0.001851911	1.144708233 Hartree
47	RY(2)C3	418	0.001273553	1.370075334 Hartree
48	RY(3)C3	419	0.000425921	0.756449502 Hartree
49	RY(4)C3	420	0.000014205	1.231751673 Hartree
50	RY(5)C3	421	0.000006831	1.170109859 Hartree
51	RY(6)C3	422	0.000007227	1.612714795 Hartree
52	RY(7)C3	423	0.000002119	2.382108957 Hartree
53	RY(8)C3	424	0.000000003	3.075219606 Hartree
54	RY(9)C3	425	0.000000022	1.864140620 Hartree
55	RY(10)C3	426	0.000000158	2.193773572 Hartree
56	RY(1)H4	427	0.002222079	0.635718672 Hartree
57	RY(1)H5	428	0.000758774	0.630066976 Hartree
58	RY(1)H6	429	0.002222079	0.635718672 Hartree
59	RY(1)H7	430	0.000758774	0.630066976 Hartree
60	RY(1)H8	431	0.002222079	0.635718672 Hartree
61	RY(1)H9	432	0.002222079	0.635718672 Hartree

GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)