WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	HS(1-)
Symmetry	C*V
Basis	6-31G(d)
RHF Energy	-398.208085788 Hartree
MP2 Energy	-398.32543821531 Hartree
Dipole Moment	1.2716 Debye
Server	batch (360244)
CPU time	2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	-1.041774
2	H	0.041774

Molecular Orbitals

Display Range		- / 21
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-91.84493 Hartree
2	-	2	-8.85344 Hartree
3	-	2	-6.53763 Hartree
4	-	2	-6.53415 Hartree
5	-	2	-6.53415 Hartree
6	-	2	-0.84188 Hartree
7	-	2	-0.44876 Hartree
8	-	2	-0.29708 Hartree
9	-	2	-0.29708 Hartree
10	-	0	0.24462 Hartree
11	-	0	0.49563 Hartree
12	-	0	0.56041 Hartree
13	-	0	0.59334 Hartree
14	-	0	0.59334 Hartree
15	-	0	1.01405 Hartree
16	-	0	1.12861 Hartree
17	-	0	1.12861 Hartree
18	-	0	1.14961 Hartree
19	-	0	1.14961 Hartree
20	-	0	1.51195 Hartree
21	-	0	4.39676 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	-1.09357
2	H	0.09357

Natural Atomic Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1S)	1.999999946	-90.875631518 Hartree
2	S1 Cor(2S)	1.999824985	-9.623643686 Hartree
3	S1 Val(3S)	1.848640461	-0.871399793 Hartree
4	S1 Ryd(4S)	0.002879461	0.530047585 Hartree
5	S1 Ryd(5S)	0.000000274	4.390716506 Hartree
6	S1 Cor(2p)	1.999999604	-6.530219085 Hartree
7	S1 Val(3p)	1.998466171	-0.300257654 Hartree
8	S1 Ryd(4p)	0.001316700	0.592827043 Hartree
9	S1 Cor(2p)	1.999999604	-6.530219085 Hartree
10	S1 Val(3p)	1.998466171	-0.300257654 Hartree
11	S1 Ryd(4p)	0.001316700	0.592827043 Hartree
12	S1 Cor(2p)	1.999948505	-6.531823931 Hartree
13	S1 Val(3p)	1.221788637	-0.130701320 Hartree
14	S1 Ryd(4p)	0.008943694	0.643440244 Hartree
15	S1 Ryd(3d)	0.000000000	1.149611202 Hartree
16	S1 Ryd(3d)	0.000217526	1.128377764 Hartree
17	S1 Ryd(3d)	0.000217526	1.128377764 Hartree
18	S1 Ryd(3d)	0.000000000	1.149611064 Hartree
19	S1 Ryd(3d)	0.011544311	1.330229250 Hartree
20	H2 Val(1S)	0.906083809	-0.020180026 Hartree
21	H2 Ryd(2S)	0.000345916	0.855729639 Hartree

Natural Hybrid Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)S1(H2) 1s(16.77%)p4.90(82.25%)d0.06(0.97%)	1.093916672	-0.130207152 Hartree
2	BD(1)H2(S1) 2s(100.00%)	0.906083809	-0.020178750 Hartree
3	CR(1)S1 s(100.00%)	1.999999946	-90.875631259 Hartree
4	CR(2)S1 s(100.00%)	1.999824974	-9.623731624 Hartree
5	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999999604	-6.530219085 Hartree
6	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999999604	-6.530219085 Hartree
7	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999948502	-6.531821270 Hartree
8	LP(1)S1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	2.000000000	-0.301001961 Hartree
9	LP(2)S1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	2.000000000	-0.301001961 Hartree
10	LP(3)S1 s(83.41%)p0.20(16.55%)d0.00(0.04%)	1.999864425	-0.832567924 Hartree
11	RY*(1)S1 s(4.65%)p3.08(14.33%)d17.43(81.02%)	0.000014676	1.169055397 Hartree
12	RY*(2)S1 s(99.06%)p0.00(0.01%)d0.01(0.92%)	0.000000161	4.358748384 Hartree
13	RY*(3)S1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000382	0.593412203 Hartree
14	RY*(4)S1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000382	0.593412203 Hartree
15	RY*(5)S1 s(0.60%)p99.99(86.78%)d21.17(12.63%)	0.000000198	0.748700296 Hartree
16	RY*(6)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.149611202 Hartree
17	RY*(7)S1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000014	1.128536911 Hartree
18	RY*(8)S1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000014	1.128536911 Hartree
19	RY*(9)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.149611064 Hartree
20	RY*(10)S1 s(95.51%)p0.00(0.08%)d0.05(4.41%)	0.000000721	0.578688489 Hartree
21	RY*(1)H2 s(100.00%)	0.000345916	0.855728363 Hartree

Natural Bond Orbitals

Display Range		- / 21
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)S1-H2	18, 19	2.000000000	-0.661497109 Hartree
2	CR(1)S1	20	1.999999946	-90.875631259 Hartree
3	CR(2)S1	21	1.999824974	-9.623731624 Hartree
4	CR(3)S1	22	1.999999604	-6.530219085 Hartree
5	CR(4)S1	23	1.999999604	-6.530219085 Hartree
6	CR(5)S1	24	1.999948502	-6.531821270 Hartree
7	LP(1)S1	25	2.000000000	-0.301001961 Hartree
8	LP(2)S1	26	2.000000000	-0.301001961 Hartree
9	LP(3)S1	27	1.999864425	-0.832567924 Hartree
10	RY*(1)S1	28	0.000014676	1.169055397 Hartree
11	RY*(2)S1	29	0.000000161	4.358748384 Hartree
12	RY*(3)S1	30	0.000000382	0.593412203 Hartree
13	RY*(4)S1	31	0.000000382	0.593412203 Hartree
14	RY*(5)S1	32	0.000000198	0.748700296 Hartree
15	RY*(6)S1	33	0.000000000	1.149611202 Hartree
16	RY*(7)S1	34	0.000000014	1.128536911 Hartree
17	RY*(8)S1	35	0.000000014	1.128536911 Hartree
18	RY*(9)S1	36	0.000000000	1.149611064 Hartree
19	RY*(10)S1	37	0.000000721	0.578688489 Hartree
20	RY*(1)H2	38	0.000345916	0.855728363 Hartree
21	BD*(1)S1-H2		0.000000481	0.511111207 Hartree

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