WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H2S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-399.385435504 Hartree
Dipole Moment	1.4267 Debye
Server	batch (101962)
CPU time	13.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	307.6205817	10.26111809991
b	262.5011140	8.75609465799
c	141.6377345	4.72452627544

Atom	Symbol	Charge
1	S	-0.235120
2	H	0.117560
3	H	0.117560

Display Range		- / 23
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-88.88458 Hartree
2	A1	2	-7.95025 Hartree
3	B2	2	-5.91493 Hartree
4	A1	2	-5.91170 Hartree
5	B1	2	-5.90424 Hartree
6	A1	2	-0.74829 Hartree
7	B2	2	-0.45225 Hartree
8	A1	2	-0.36807 Hartree
9	B1	2	-0.26153 Hartree
10	B2	0	0.01961 Hartree
11	A1	0	0.05553 Hartree
12	B2	0	0.31503 Hartree
13	A1	0	0.33039 Hartree
14	A1	0	0.34525 Hartree
15	B1	0	0.36482 Hartree
16	B2	0	0.67504 Hartree
17	A1	0	0.73386 Hartree
18	A1	0	0.75408 Hartree
19	A2	0	0.75972 Hartree
20	B1	0	0.76684 Hartree
21	A1	0	1.01624 Hartree
22	B2	0	1.19014 Hartree
23	A1	0	3.86883 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	S	-0.30731
2	H	0.15365
3	H	0.15365

Display Range		- / 23
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999998	-88.253629913 Hartree
2	S1 Cor(2s)	1.999995701	-8.580802718 Hartree
3	S1 Val(3s)	1.755142739	-0.570323588 Hartree
4	S1 Ryd(4s)	0.003876797	0.417818992 Hartree
5	S1 Ryd(5s)	0.000000011	3.855127035 Hartree
6	S1 Cor(2p)	1.999998269	-5.904214102 Hartree
7	S1 Val(3p)	1.992613897	-0.258980544 Hartree
8	S1 Ryd(4p)	0.006247558	0.363024150 Hartree
9	S1 Cor(2p)	1.999991873	-5.914894836 Hartree
10	S1 Val(3p)	1.085378799	-0.197507210 Hartree
11	S1 Ryd(4p)	0.009110000	0.350258315 Hartree
12	S1 Cor(2p)	1.999993604	-5.911814936 Hartree
13	S1 Val(3p)	1.432183885	-0.219150720 Hartree
14	S1 Ryd(4p)	0.000899492	0.350824945 Hartree
15	S1 Ryd(3d)	0.000000000	0.759717720 Hartree
16	S1 Ryd(3d)	0.001140276	0.766068027 Hartree
17	S1 Ryd(3d)	0.014979045	0.972693537 Hartree
18	S1 Ryd(3d)	0.003149144	0.850964995 Hartree
19	S1 Ryd(3d)	0.002608661	0.766241235 Hartree
20	H2 Val(1s)	0.846079599	-0.097136311 Hartree
21	H2 Ryd(2s)	0.000265525	0.676201255 Hartree
22	H3 Val(1s)	0.846079599	-0.097136311 Hartree
23	H3 Ryd(2s)	0.000265525	0.676201255 Hartree

Display Range		- / 23
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999998	-88.253629913 Hartree
2	CR(2)S1 s(100.00%)	1.999995701	-8.580802718 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999998269	-5.904214102 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999991873	-5.914894836 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999993604	-5.911814936 Hartree
6	LP(1)S1 s(69.74%)p0.43(30.24%)d0.00(0.02%)	1.999999967	-0.509802680 Hartree
7	LP(2)S1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	2.000000000	-0.261544140 Hartree
8	BD(1)S1(H2) 1s(15.21%)p5.52(83.90%)d0.06(0.89%)	1.153660010	-0.215656134 Hartree
9	BD(1)H2(S1) 2s(100.00%)	0.846078887	-0.096743049 Hartree
10	BD(1)S1(H3) 1s(15.21%)p5.52(83.90%)d0.06(0.89%)	1.153660010	-0.215656134 Hartree
11	BD(1)H3(S1) 3s(100.00%)	0.846078887	-0.096743049 Hartree
12	RY(1)S1 s(0.00%)p1.00(15.49%)d5.45(84.51%)	0.000003785	0.806432548 Hartree
13	RY(2)S1 s(21.74%)p0.76(16.55%)d2.84(61.71%)	0.000003331	0.567466798 Hartree
14	RY(3)S1 s(19.12%)p2.64(50.48%)d1.59(30.39%)	0.000001469	0.479815326 Hartree
15	RY(4)S1 s(0.00%)p1.00(47.93%)d1.09(52.07%)	0.000001731	0.582772544 Hartree
16	RY(5)S1 s(56.11%)p0.00(0.11%)d0.78(43.78%)	0.000000000	0.582739254 Hartree
17	RY(6)S1 s(99.72%)p0.00(0.00%)d0.00(0.28%)	0.000000000	3.854913265 Hartree
18	RY(7)S1 s(0.00%)p1.00(52.13%)d0.92(47.87%)	0.000000000	0.548883228 Hartree
19	RY(8)S1 s(0.00%)p1.00(85.86%)d0.16(14.14%)	0.000000000	0.482696885 Hartree
20	RY(9)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.759717720 Hartree
21	RY(10)S1 s(3.16%)p10.58(33.47%)d20.03(63.37%)	0.000000001	0.743998408 Hartree
22	RY(1)H2 s(100.00%)	0.000266237	0.675807993 Hartree
23	RY(1)H3 s(100.00%)	0.000266237	0.675807993 Hartree

Display Range		- / 23
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1	1.999999998	-88.253629913 Hartree
2	CR(2)S1	2	1.999995701	-8.580802718 Hartree
3	CR(3)S1	3	1.999998269	-5.904214102 Hartree
4	CR(4)S1	4	1.999991873	-5.914894836 Hartree
5	CR(5)S1	5	1.999993604	-5.911814936 Hartree
6	LP(1)S1	6	1.999999967	-0.509802680 Hartree
7	LP(2)S1	7	2.000000000	-0.261544140 Hartree
8	BD(1)S1-H2	8, 9	1.998738076	-0.529135875 Hartree
9	BD(1)S1-H3	10, 11	1.998738076	-0.529135875 Hartree
10	BD*(1)S1-H2		0.001000821	0.216736692 Hartree
11	BD*(1)S1-H3		0.001000821	0.216736692 Hartree
12	RY(1)S1	12	0.000003785	0.806432548 Hartree
13	RY(2)S1	13	0.000003331	0.567466798 Hartree
14	RY(3)S1	14	0.000001469	0.479815326 Hartree
15	RY(4)S1	15	0.000001731	0.582772544 Hartree
16	RY(5)S1	16	0.000000000	0.582739254 Hartree
17	RY(6)S1	17	0.000000000	3.854913265 Hartree
18	RY(7)S1	18	0.000000000	0.548883228 Hartree
19	RY(8)S1	19	0.000000000	0.482696885 Hartree
20	RY(9)S1	20	0.000000000	0.759717720 Hartree
21	RY(10)S1	21	0.000000001	0.743998408 Hartree
22	RY(1)H2	22	0.000266237	0.675807993 Hartree
23	RY(1)H3	23	0.000266237	0.675807993 Hartree

OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON