WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	H2S
Symmetry	C2V
Basis	6-31G(d)
RHF Energy	-398.671176611 Hartree
MP2 Energy	-398.79259697429 Hartree
Dipole Moment	1.6839 Debye
Server	batch (360136)
CPU time	2.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	-0.289438
2	H	0.144719
3	H	0.144719

Molecular Orbitals

Display Range		- / 23
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-91.94993 Hartree
2	A1	2	-8.96411 Hartree
3	B2	2	-6.64716 Hartree
4	A1	2	-6.64594 Hartree
5	B1	2	-6.64331 Hartree
6	A1	2	-0.98259 Hartree
7	B2	2	-0.59177 Hartree
8	A1	2	-0.49766 Hartree
9	B1	2	-0.38624 Hartree
10	B2	0	0.17388 Hartree
11	A1	0	0.21400 Hartree
12	A1	0	0.48677 Hartree
13	B2	0	0.48782 Hartree
14	A1	0	0.51007 Hartree
15	B1	0	0.53105 Hartree
16	B2	0	0.90377 Hartree
17	A1	0	0.99016 Hartree
18	A1	0	1.00996 Hartree
19	A2	0	1.02290 Hartree
20	B1	0	1.02824 Hartree
21	A1	0	1.32246 Hartree
22	B2	0	1.52640 Hartree
23	A1	0	4.28829 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	-0.31262
2	H	0.15631
3	H	0.15631

Natural Atomic Orbitals

Display Range		- / 23
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1S)	1.999999943	-91.017911753 Hartree
2	S1 Cor(2S)	1.999622237	-9.679123995 Hartree
3	S1 Val(3S)	1.725104673	-0.900893164 Hartree
4	S1 Ryd(4S)	0.004394313	0.575366805 Hartree
5	S1 Ryd(5S)	0.000000530	4.248726729 Hartree
6	S1 Cor(2p)	1.999997918	-6.639223649 Hartree
7	S1 Val(3p)	1.992111071	-0.386561183 Hartree
8	S1 Ryd(4p)	0.007372342	0.527760458 Hartree
9	S1 Cor(2p)	1.999945009	-6.640869483 Hartree
10	S1 Val(3p)	1.078553335	-0.180387024 Hartree
11	S1 Ryd(4p)	0.010664199	0.508391231 Hartree
12	S1 Cor(2p)	1.999945368	-6.640230509 Hartree
13	S1 Val(3p)	1.470470258	-0.266891244 Hartree
14	S1 Ryd(4p)	0.000660248	0.507346320 Hartree
15	S1 Ryd(3d)	0.000000000	1.022895062 Hartree
16	S1 Ryd(3d)	0.000518669	1.027762241 Hartree
17	S1 Ryd(3d)	0.018039058	1.286559111 Hartree
18	S1 Ryd(3d)	0.003475595	1.148591423 Hartree
19	S1 Ryd(3d)	0.001741614	1.034152833 Hartree
20	H2 Val(1S)	0.843264577	-0.046504836 Hartree
21	H2 Ryd(2S)	0.000427233	0.872308796 Hartree
22	H3 Val(1S)	0.843264577	-0.046504836 Hartree
23	H3 Ryd(2S)	0.000427233	0.872308796 Hartree

Natural Hybrid Orbitals

Display Range		- / 23
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)S1(H2) 1s(17.33%)p4.71(81.67%)d0.06(1.00%)	1.156556996	-0.242590530 Hartree
2	BD(1)H2(S1) 2s(100.00%)	0.843263933	-0.046041510 Hartree
3	BD(1)S1(H3) 1s(17.33%)p4.71(81.67%)d0.06(1.00%)	1.156556996	-0.242590530 Hartree
4	BD(1)H3(S1) 3s(100.00%)	0.843263933	-0.046041510 Hartree
5	CR(1)S1 s(100.00%)	1.999999943	-91.017911843 Hartree
6	CR(2)S1 s(100.00%)	1.999622235	-9.679075425 Hartree
7	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999997918	-6.639223649 Hartree
8	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999945077	-6.640878092 Hartree
9	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999945523	-6.640222287 Hartree
10	LP(1)S1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	2.000000000	-0.390319060 Hartree
11	LP(2)S1 s(65.58%)p0.52(34.38%)d0.00(0.04%)	1.999961064	-0.804677674 Hartree
12	RY*(1)S1 s(1.12%)p10.78(12.09%)d77.33(86.78%)	0.000014255	1.061786652 Hartree
13	RY*(2)S1 s(99.37%)p0.00(0.01%)d0.01(0.62%)	0.000000428	4.228069708 Hartree
14	RY*(3)S1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000002081	0.531136404 Hartree
15	RY*(4)S1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000003071	0.490034445 Hartree
16	RY*(5)S1 s(0.22%)p99.99(88.25%)d52.43(11.53%)	0.000000701	0.608551405 Hartree
17	RY*(6)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.022895062 Hartree
18	RY*(7)S1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000001	1.028144172 Hartree
19	RY*(8)S1 s(0.00%)p1.00(1.64%)d59.82(98.36%)	0.000009474	1.260521791 Hartree
20	RY*(9)S1 s(98.84%)p0.00(0.27%)d0.01(0.89%)	0.000000593	0.591517224 Hartree
21	RY*(10)S1 s(0.21%)p0.12(0.03%)d99.99(99.76%)	0.000000024	1.010292436 Hartree
22	RY*(1)H2 s(100.00%)	0.000427877	0.871845471 Hartree
23	RY*(1)H3 s(100.00%)	0.000427877	0.871845471 Hartree

Natural Bond Orbitals

Display Range		- / 23
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)S1-H2	906, 907	1.998567889	-0.746324078 Hartree
2	BD(1)S1-H3	908, 909	1.998567889	-0.746324078 Hartree
3	CR(1)S1	910	1.999999943	-91.017911843 Hartree
4	CR(2)S1	911	1.999622235	-9.679075425 Hartree
5	CR(3)S1	912	1.999997918	-6.639223649 Hartree
6	CR(4)S1	913	1.999945077	-6.640878092 Hartree
7	CR(5)S1	914	1.999945523	-6.640222287 Hartree
8	LP(1)S1	915	2.000000000	-0.390319060 Hartree
9	LP(2)S1	916	1.999961064	-0.804677674 Hartree
10	RY*(1)S1	917	0.000014255	1.061786652 Hartree
11	RY*(2)S1	918	0.000000428	4.228069708 Hartree
12	RY*(3)S1	919	0.000002081	0.531136404 Hartree
13	RY*(4)S1	920	0.000003071	0.490034445 Hartree
14	RY*(5)S1	921	0.000000701	0.608551405 Hartree
15	RY*(6)S1	922	0.000000000	1.022895062 Hartree
16	RY*(7)S1	923	0.000000001	1.028144172 Hartree
17	RY*(8)S1	924	0.000009474	1.260521791 Hartree
18	RY*(9)S1	925	0.000000593	0.591517224 Hartree
19	RY*(10)S1	926	0.000000024	1.010292436 Hartree
20	RY*(1)H2	927	0.000427877	0.871845471 Hartree
21	RY*(1)H3	928	0.000427877	0.871845471 Hartree
22	BD*(1)S1-H2		0.001253040	0.457692038 Hartree
23	BD*(1)S1-H3		0.001253040	0.457692038 Hartree

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