WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CNS(1-)
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-491.099519199 Hartree
Dipole Moment	1.2642 Debye
Server	batch (114218)
CPU time	15.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	5.8987624	0.19676153427
c	5.8987624	0.19676153427

Partial Charges

Atom	Symbol	Charge
1	C	0.115278
2	S	-0.548945
3	N	-0.566333

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-88.63951 Hartree
2	-	2	-14.09439 Hartree
3	-	2	-10.01997 Hartree
4	-	2	-7.70017 Hartree
5	-	2	-5.66649 Hartree
6	-	2	-5.65781 Hartree
7	-	2	-5.65781 Hartree
8	-	2	-0.66653 Hartree
9	-	2	-0.50841 Hartree
10	-	2	-0.22191 Hartree
11	-	2	-0.13730 Hartree
12	-	2	-0.13730 Hartree
13	-	2	-0.13651 Hartree
14	-	2	-0.01507 Hartree
15	-	2	-0.01507 Hartree
16	-	0	0.27235 Hartree
17	-	0	0.27235 Hartree
18	-	0	0.28678 Hartree
19	-	0	0.37864 Hartree
20	-	0	0.54167 Hartree
21	-	0	0.57671 Hartree
22	-	0	0.57671 Hartree
23	-	0	0.75610 Hartree
24	-	0	0.78200 Hartree
25	-	0	0.78200 Hartree
26	-	0	0.88413 Hartree
27	-	0	0.97517 Hartree
28	-	0	0.97517 Hartree
29	-	0	0.99065 Hartree
30	-	0	1.02466 Hartree
31	-	0	1.02467 Hartree
32	-	0	1.11234 Hartree
33	-	0	1.11234 Hartree
34	-	0	1.21855 Hartree
35	-	0	1.40206 Hartree
36	-	0	1.69505 Hartree
37	-	0	1.75558 Hartree
38	-	0	1.75558 Hartree
39	-	0	1.84052 Hartree
40	-	0	1.84052 Hartree
41	-	0	2.17811 Hartree
42	-	0	2.17811 Hartree
43	-	0	2.81229 Hartree
44	-	0	2.81229 Hartree
45	-	0	2.82903 Hartree
46	-	0	3.21074 Hartree
47	-	0	4.03434 Hartree
48	-	0	4.16965 Hartree
49	-	0	4.49679 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.03601
2	S	-0.48433
3	N	-0.55168

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996011	-10.019935427 Hartree
2	C1 Val(2s)	0.947249511	0.070687029 Hartree
3	C1 Ryd(3s)	0.005108271	1.142452277 Hartree
4	C1 Ryd(4s)	0.000199299	3.916153658 Hartree
5	C1 Val(2p)	0.963408517	0.103242542 Hartree
6	C1 Ryd(3p)	0.001055236	0.796912111 Hartree
7	C1 Val(2p)	0.963408517	0.103242542 Hartree
8	C1 Ryd(3p)	0.001055236	0.796912111 Hartree
9	C1 Val(2p)	1.050263161	0.236262095 Hartree
10	C1 Ryd(3p)	0.024733541	0.968232399 Hartree
11	C1 Ryd(3d)	0.000000000	1.940317009 Hartree
12	C1 Ryd(3d)	0.002350377	2.343266174 Hartree
13	C1 Ryd(3d)	0.002350377	2.343266174 Hartree
14	C1 Ryd(3d)	0.000000000	1.940316996 Hartree
15	C1 Ryd(3d)	0.002816312	2.909784192 Hartree
16	S2 Cor(1s)	1.999999941	-87.955890632 Hartree
17	S2 Cor(2s)	1.999991009	-8.383328178 Hartree
18	S2 Val(3s)	1.785844785	-0.309616392 Hartree
19	S2 Ryd(4s)	0.004695346	0.602079487 Hartree
20	S2 Ryd(5s)	0.000000350	4.224800984 Hartree
21	S2 Cor(2p)	1.999997641	-5.657768401 Hartree
22	S2 Val(3p)	1.814835607	-0.006412067 Hartree
23	S2 Ryd(4p)	0.001983244	0.592535120 Hartree
24	S2 Cor(2p)	1.999997641	-5.657768401 Hartree
25	S2 Val(3p)	1.814835607	-0.006412067 Hartree
26	S2 Ryd(4p)	0.001983244	0.592535120 Hartree
27	S2 Cor(2p)	1.999971761	-5.666484445 Hartree
28	S2 Val(3p)	1.041207413	0.068214304 Hartree
29	S2 Ryd(4p)	0.006158149	0.583527442 Hartree
30	S2 Ryd(3d)	0.000000000	1.029071880 Hartree
31	S2 Ryd(3d)	0.002602486	1.125111687 Hartree
32	S2 Ryd(3d)	0.002602486	1.125111687 Hartree
33	S2 Ryd(3d)	0.000000000	1.029074026 Hartree
34	S2 Ryd(3d)	0.007620819	1.419494274 Hartree
35	N3 Cor(1s)	1.999998261	-14.094295202 Hartree
36	N3 Val(2s)	1.581791073	-0.153579865 Hartree
37	N3 Ryd(3s)	0.002518442	1.859967924 Hartree
38	N3 Ryd(4s)	0.000008886	3.904355725 Hartree
39	N3 Val(2p)	1.208672487	0.070970117 Hartree
40	N3 Ryd(3p)	0.001563355	0.992349149 Hartree
41	N3 Val(2p)	1.208672487	0.070970117 Hartree
42	N3 Ryd(3p)	0.001563355	0.992349149 Hartree
43	N3 Val(2p)	1.532722128	0.063539273 Hartree
44	N3 Ryd(3p)	0.001918721	1.047950388 Hartree
45	N3 Ryd(3d)	0.000000000	1.988964228 Hartree
46	N3 Ryd(3d)	0.003531050	2.200998294 Hartree
47	N3 Ryd(3d)	0.003531050	2.200998294 Hartree
48	N3 Ryd(3d)	0.000000000	1.988964022 Hartree
49	N3 Ryd(3d)	0.005186808	2.805914573 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996011	-10.019935427 Hartree
2	CR(1)S2 s(100.00%)	1.999999941	-87.955890632 Hartree
3	CR(2)S2 s(100.00%)	1.999991009	-8.383328178 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999997641	-5.657768401 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999997641	-5.657768401 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999971761	-5.666484445 Hartree
7	CR(1)N3 s(100.00%)	1.999998261	-14.094295202 Hartree
8	LP(1)S2 s(82.40%)p0.21(17.58%)d0.00(0.02%)	1.985654340	-0.314812942 Hartree
9	LP(2)S2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.816748447	-0.006354111 Hartree
10	LP(3)S2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.816748447	-0.006354111 Hartree
11	LP(1)N3 s(52.78%)p0.89(47.16%)d0.00(0.06%)	1.962441090	-0.174004736 Hartree
12	BD(1)C1(S2) 1s(51.32%)p0.94(48.49%)d0.00(0.19%)	1.158254310	-0.027185511 Hartree
13	BD(1)S2(C1) 2s(17.95%)p4.52(81.20%)d0.05(0.85%)	0.859463782	0.115394379 Hartree
14	BD(1)C1(N3) 1s(48.40%)p1.06(51.51%)d0.00(0.09%)	0.848572226	0.356473012 Hartree
15	BD(1)N3(C1) 3s(47.21%)p1.11(52.44%)d0.01(0.35%)	1.161154000	0.099142178 Hartree
16	BD(2)C1(N3) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.963722180	0.105617152 Hartree
17	BD(2)N3(C1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.212159870	0.073809451 Hartree
18	BD(3)C1(N3) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.963722180	0.105617152 Hartree
19	BD(3)N3(C1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.212159870	0.073809451 Hartree
20	RY(1)C1 s(11.82%)p7.44(87.93%)d0.02(0.26%)	0.023231716	0.911425624 Hartree
21	RY(2)C1 s(0.00%)p1.00(22.79%)d3.39(77.21%)	0.003090867	1.993421871 Hartree
22	RY(3)C1 s(0.00%)p1.00(22.79%)d3.39(77.21%)	0.003090867	1.993421871 Hartree
23	RY(4)C1 s(91.41%)p0.07(6.00%)d0.03(2.59%)	0.000309526	3.539293627 Hartree
24	RY(5)C1 s(79.61%)p0.07(5.23%)d0.19(15.15%)	0.000000861	1.943322339 Hartree
25	RY(6)C1 s(0.00%)p1.00(77.31%)d0.29(22.69%)	0.000001083	1.144381803 Hartree
26	RY(7)C1 s(0.00%)p1.00(77.31%)d0.29(22.69%)	0.000001083	1.144381803 Hartree
27	RY(8)C1 s(17.45%)p0.05(0.84%)d4.68(81.72%)	0.000001456	2.520242561 Hartree
28	RY(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.940317009 Hartree
29	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.940316996 Hartree
30	RY(1)S2 s(0.00%)p1.00(48.42%)d1.07(51.58%)	0.002672379	0.808830830 Hartree
31	RY(2)S2 s(0.00%)p1.00(48.42%)d1.07(51.58%)	0.002672379	0.808830830 Hartree
32	RY(3)S2 s(33.10%)p1.77(58.63%)d0.25(8.27%)	0.000377110	0.586256353 Hartree
33	RY(4)S2 s(35.29%)p0.06(2.19%)d1.77(62.52%)	0.000030851	1.207627845 Hartree
34	RY(5)S2 s(55.67%)p0.48(26.84%)d0.31(17.50%)	0.000000744	2.054281471 Hartree
35	RY(6)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.029071880 Hartree
36	RY(7)S2 s(75.59%)p0.18(13.56%)d0.14(10.84%)	0.000000036	2.939752993 Hartree
37	RY(8)S2 s(0.00%)p1.00(51.64%)d0.94(48.36%)	0.000000511	0.908758021 Hartree
38	RY(9)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.029074026 Hartree
39	RY(10)S2 s(0.00%)p1.00(51.64%)d0.94(48.36%)	0.000000511	0.908758021 Hartree
40	RY(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001607021	0.988283766 Hartree
41	RY(2)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001607021	0.988283766 Hartree
42	RY(3)N3 s(71.70%)p0.32(22.92%)d0.08(5.39%)	0.000540290	1.834091541 Hartree
43	RY(4)N3 s(72.42%)p0.35(25.03%)d0.04(2.55%)	0.000008776	2.811940038 Hartree
44	RY(5)N3 s(37.65%)p0.89(33.56%)d0.76(28.79%)	0.000001892	2.054821762 Hartree
45	RY(6)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.988964228 Hartree
46	RY(7)N3 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000001	2.202224343 Hartree
47	RY(8)N3 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000001	2.202224343 Hartree
48	RY(9)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.988964022 Hartree
49	RY(10)N3 s(18.24%)p1.04(18.88%)d3.45(62.88%)	0.000000010	2.902157234 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2518	1.999996011	-10.019935427 Hartree
2	CR(1)S2	2519	1.999999941	-87.955890632 Hartree
3	CR(2)S2	2520	1.999991009	-8.383328178 Hartree
4	CR(3)S2	2521	1.999997641	-5.657768401 Hartree
5	CR(4)S2	2522	1.999997641	-5.657768401 Hartree
6	CR(5)S2	2523	1.999971761	-5.666484445 Hartree
7	CR(1)N3	2524	1.999998261	-14.094295202 Hartree
8	LP(1)S2	2525	1.985654340	-0.314812942 Hartree
9	LP(2)S2	2526	1.816748447	-0.006354111 Hartree
10	LP(3)S2	2527	1.816748447	-0.006354111 Hartree
11	LP(1)N3	2528	1.962441090	-0.174004736 Hartree
12	BD(1)C1-S2	2529, 2530	1.997909234	-0.404371078 Hartree
13	BD(1)C1-N3	2531, 2532	1.998429442	-0.610644065 Hartree
14	BD(2)C1-N3	2533, 2534	1.997327771	-0.114029236 Hartree
15	BD(3)C1-N3	2535, 2536	1.997327771	-0.114029236 Hartree
16	BD*(1)C1-S2		0.019808859	0.492579945 Hartree
17	BD*(1)C1-N3		0.011296785	1.066259254 Hartree
18	BD*(2)C1-N3		0.178554279	0.293455839 Hartree
19	BD*(3)C1-N3		0.178554279	0.293455839 Hartree
20	RY(1)C1	2537	0.023231716	0.911425624 Hartree
21	RY(2)C1	2538	0.003090867	1.993421871 Hartree
22	RY(3)C1	2539	0.003090867	1.993421871 Hartree
23	RY(4)C1	2540	0.000309526	3.539293627 Hartree
24	RY(5)C1	2541	0.000000861	1.943322339 Hartree
25	RY(6)C1	2542	0.000001083	1.144381803 Hartree
26	RY(7)C1	2543	0.000001083	1.144381803 Hartree
27	RY(8)C1	2544	0.000001456	2.520242561 Hartree
28	RY(9)C1	2545	0.000000000	1.940317009 Hartree
29	RY(10)C1	2546	0.000000000	1.940316996 Hartree
30	RY(1)S2	2547	0.002672379	0.808830830 Hartree
31	RY(2)S2	2548	0.002672379	0.808830830 Hartree
32	RY(3)S2	2549	0.000377110	0.586256353 Hartree
33	RY(4)S2	2550	0.000030851	1.207627845 Hartree
34	RY(5)S2	2551	0.000000744	2.054281471 Hartree
35	RY(6)S2	2552	0.000000000	1.029071880 Hartree
36	RY(7)S2	2553	0.000000036	2.939752993 Hartree
37	RY(8)S2	2554	0.000000511	0.908758021 Hartree
38	RY(9)S2	2555	0.000000000	1.029074026 Hartree
39	RY(10)S2	2556	0.000000511	0.908758021 Hartree
40	RY(1)N3	2557	0.001607021	0.988283766 Hartree
41	RY(2)N3	2558	0.001607021	0.988283766 Hartree
42	RY(3)N3	2559	0.000540290	1.834091541 Hartree
43	RY(4)N3	2560	0.000008776	2.811940038 Hartree
44	RY(5)N3	2561	0.000001892	2.054821762 Hartree
45	RY(6)N3	2562	0.000000000	1.988964228 Hartree
46	RY(7)N3	2563	0.000000001	2.202224343 Hartree
47	RY(8)N3	2564	0.000000001	2.202224343 Hartree
48	RY(9)N3	2565	0.000000000	1.988964022 Hartree
49	RY(10)N3	2566	0.000000010	2.902157234 Hartree

Quote

"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL

WebMO Job Summary

112148: CNS(-1) thiocyanate, 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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