WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	N3(1-)
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-164.213094863 Hartree
Dipole Moment	0.0000 Debye
Server	batch (526627)
CPU time	1.9 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-14.20871 Hartree
2	SGU	2	-14.06218 Hartree
3	SGG	2	-14.06218 Hartree
4	SGG	2	-0.81562 Hartree
5	SGU	2	-0.64455 Hartree
6	PIU	2	-0.20004 Hartree
7	PIU	2	-0.20004 Hartree
8	SGG	2	-0.18360 Hartree
9	SGU	2	-0.12638 Hartree
10	PIG	2	0.04240 Hartree
11	PIG	2	0.04240 Hartree
12	PIU	0	0.31858 Hartree
13	PIU	0	0.31858 Hartree
14	SGG	0	0.52476 Hartree
15	SGU	0	0.70221 Hartree
16	SGG	0	0.78860 Hartree
17	PIU	0	0.89285 Hartree
18	PIU	0	0.89285 Hartree
19	SGG	0	0.93600 Hartree
20	PIG	0	0.99310 Hartree
21	PIG	0	0.99310 Hartree
22	SGU	0	0.99433 Hartree
23	PIU	0	1.09860 Hartree
24	PIU	0	1.09860 Hartree
25	SGU	0	1.31598 Hartree
26	SGG	0	1.58584 Hartree
27	SGU	0	1.69194 Hartree
28	PIG	0	1.70314 Hartree
29	PIG	0	1.70314 Hartree
30	DLTG	0	1.70836 Hartree
31	DLTG	0	1.70836 Hartree
32	DLTU	0	2.01121 Hartree
33	DLTU	0	2.01121 Hartree
34	DLTG	0	2.30337 Hartree
35	DLTG	0	2.30337 Hartree
36	PIU	0	2.38493 Hartree
37	PIU	0	2.38493 Hartree
38	SGG	0	2.60752 Hartree
39	SGU	0	2.92492 Hartree
40	PIG	0	3.19087 Hartree
41	PIG	0	3.19087 Hartree
42	SGG	0	3.29060 Hartree
43	SGU	0	3.74694 Hartree
44	SGG	0	3.80557 Hartree
45	SGG	0	4.42487 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.11742
2	N	-0.55871
3	N	-0.55871

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999786	-14.208667106 Hartree
2	N1 Val(2s)	1.093197607	-0.081824890 Hartree
3	N1 Ryd(4s)	0.000750209	3.777617750 Hartree
4	N1 Ryd(3s)	0.000000666	1.155637952 Hartree
5	N1 Val(2p)	1.268739254	0.008750400 Hartree
6	N1 Ryd(3p)	0.000535348	0.977144484 Hartree
7	N1 Val(2p)	1.268739254	0.008750400 Hartree
8	N1 Ryd(3p)	0.000535348	0.977144484 Hartree
9	N1 Val(2p)	1.215529381	0.103981718 Hartree
10	N1 Ryd(3p)	0.019757877	1.335301530 Hartree
11	N1 Ryd(3d)	0.000000000	1.942478695 Hartree
12	N1 Ryd(3d)	0.006390789	2.443580610 Hartree
13	N1 Ryd(3d)	0.006390789	2.443580610 Hartree
14	N1 Ryd(3d)	0.000000000	1.942478693 Hartree
15	N1 Ryd(3d)	0.002012704	3.558286291 Hartree
16	N2 Cor(1s)	1.999996477	-14.062001028 Hartree
17	N2 Val(2s)	1.643061766	-0.151772636 Hartree
18	N2 Ryd(3s)	0.003979492	1.620248842 Hartree
19	N2 Ryd(4s)	0.000035612	3.429998149 Hartree
20	N2 Val(2p)	1.355249475	0.096603740 Hartree
21	N2 Ryd(3p)	0.003643404	1.007163827 Hartree
22	N2 Val(2p)	1.355249475	0.096603740 Hartree
23	N2 Ryd(3p)	0.003643404	1.007163827 Hartree
24	N2 Val(2p)	1.181749847	0.189627024 Hartree
25	N2 Ryd(3p)	0.002307271	0.928634024 Hartree
26	N2 Ryd(3d)	0.000000000	2.040230702 Hartree
27	N2 Ryd(3d)	0.003274426	2.393711725 Hartree
28	N2 Ryd(3d)	0.003274426	2.393711725 Hartree
29	N2 Ryd(3d)	0.000000000	2.040230711 Hartree
30	N2 Ryd(3d)	0.003245418	2.843530542 Hartree
31	N3 Cor(1s)	1.999996477	-14.062001028 Hartree
32	N3 Val(2s)	1.643061766	-0.151772636 Hartree
33	N3 Ryd(3s)	0.003979492	1.620248842 Hartree
34	N3 Ryd(4s)	0.000035612	3.429998149 Hartree
35	N3 Val(2p)	1.355249475	0.096603740 Hartree
36	N3 Ryd(3p)	0.003643404	1.007163827 Hartree
37	N3 Val(2p)	1.355249475	0.096603740 Hartree
38	N3 Ryd(3p)	0.003643404	1.007163827 Hartree
39	N3 Val(2p)	1.181749847	0.189627024 Hartree
40	N3 Ryd(3p)	0.002307271	0.928634024 Hartree
41	N3 Ryd(3d)	0.000000000	2.040230702 Hartree
42	N3 Ryd(3d)	0.003274426	2.393711725 Hartree
43	N3 Ryd(3d)	0.003274426	2.393711725 Hartree
44	N3 Ryd(3d)	0.000000000	2.040230711 Hartree
45	N3 Ryd(3d)	0.003245418	2.843530542 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999786	-14.208667106 Hartree
2	CR(1)N2 s(100.00%)	1.999996477	-14.062001028 Hartree
3	CR(1)N3 s(100.00%)	1.999996477	-14.062001028 Hartree
4	LP(1)N2 s(70.50%)p0.42(29.47%)d0.00(0.03%)	1.973340296	-0.193463257 Hartree
5	LP(2)N2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.358385471	0.097152908 Hartree
6	LP(3)N2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.358385471	0.097152908 Hartree
7	LP(1)N3 s(70.50%)p0.42(29.47%)d0.00(0.03%)	1.973340296	-0.193463257 Hartree
8	BD(1)N1(N2) 1s(49.91%)p1.00(50.00%)d0.00(0.09%)	1.156392876	0.012777274 Hartree
9	BD(1)N2(N1) 2s(29.71%)p2.36(69.98%)d0.01(0.31%)	0.860604924	0.261699615 Hartree
10	BD(1)N1(N3) 1s(49.91%)p1.00(50.00%)d0.00(0.09%)	1.156392876	0.012777274 Hartree
11	BD(1)N3(N1) 3s(29.71%)p2.36(69.98%)d0.01(0.31%)	0.860604924	0.261699615 Hartree
12	BD(2)N1(N3) 1s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.266963532	0.010924959 Hartree
13	BD(2)N3(N1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.357339310	0.100880482 Hartree
14	BD(3)N1(N3) 1s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.266963532	0.010924959 Hartree
15	BD(3)N3(N1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.357339310	0.100880482 Hartree
16	RY(1)N1 s(0.00%)p1.00(100.00%)	0.017585412	1.338871517 Hartree
17	RY(2)N1 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.008701859	2.439120703 Hartree
18	RY(3)N1 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.008701859	2.439120703 Hartree
19	RY(4)N1 s(86.32%)p0.00(0.00%)d0.16(13.68%)	0.000875947	4.162787046 Hartree
20	RY(5)N1 s(56.84%)p0.00(0.00%)d0.76(43.16%)	0.000001318	2.329691903 Hartree
21	RY(6)N1 s(57.02%)p0.00(0.00%)d0.75(42.98%)	0.000000018	1.992095338 Hartree
22	RY(7)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.942478695 Hartree
23	RY(8)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.979429833 Hartree
24	RY(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.979429833 Hartree
25	RY(10)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.942478693 Hartree
26	RY(1)N2 s(0.00%)p1.00(95.30%)d0.05(4.70%)	0.003781834	1.043194829 Hartree
27	RY(2)N2 s(0.00%)p1.00(95.30%)d0.05(4.70%)	0.003781834	1.043194829 Hartree
28	RY(3)N2 s(61.46%)p0.62(38.07%)d0.01(0.47%)	0.000409510	1.278684296 Hartree
29	RY(4)N2 s(86.49%)p0.14(12.19%)d0.02(1.31%)	0.000023051	3.044098761 Hartree
30	RY(5)N2 s(45.89%)p0.77(35.14%)d0.41(18.97%)	0.000001591	2.069296223 Hartree
31	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040230702 Hartree
32	RY(7)N2 s(0.00%)p1.00(4.93%)d19.28(95.07%)	0.000000000	2.357131555 Hartree
33	RY(8)N2 s(0.00%)p1.00(4.93%)d19.28(95.07%)	0.000000000	2.357131555 Hartree
34	RY(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040230711 Hartree
35	RY(10)N2 s(5.95%)p2.55(15.15%)d13.27(78.91%)	0.000000035	2.399950307 Hartree
36	RY(1)N3 s(0.00%)p1.00(95.36%)d0.05(4.64%)	0.004827994	1.039467254 Hartree
37	RY(2)N3 s(0.00%)p1.00(95.36%)d0.05(4.64%)	0.004827994	1.039467254 Hartree
38	RY(3)N3 s(61.46%)p0.62(38.07%)d0.01(0.47%)	0.000409510	1.278684296 Hartree
39	RY(4)N3 s(86.49%)p0.14(12.19%)d0.02(1.31%)	0.000023051	3.044098760 Hartree
40	RY(5)N3 s(45.89%)p0.77(35.14%)d0.41(18.97%)	0.000001591	2.069296216 Hartree
41	RY(6)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040230702 Hartree
42	RY(7)N3 s(0.00%)p1.00(4.93%)d19.28(95.07%)	0.000000000	2.357131555 Hartree
43	RY(8)N3 s(0.00%)p1.00(4.93%)d19.28(95.07%)	0.000000000	2.357131555 Hartree
44	RY(9)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040230711 Hartree
45	RY(10)N3 s(5.95%)p2.55(15.15%)d13.27(78.91%)	0.000000035	2.399950315 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999999786	-14.208667106 Hartree
2	CR(1)N2	2	1.999996477	-14.062001028 Hartree
3	CR(1)N3	3	1.999996477	-14.062001028 Hartree
4	LP(1)N2	4	1.973340296	-0.193463257 Hartree
5	LP(2)N2	5	1.358385471	0.097152908 Hartree
6	LP(3)N2	6	1.358385471	0.097152908 Hartree
7	LP(1)N3	7	1.973340296	-0.193463257 Hartree
8	BD(1)N1-N2	8, 9	1.997646964	-0.671121203 Hartree
9	BD(1)N1-N3	10, 11	1.997646964	-0.671121203 Hartree
10	BD(2)N1-N3	12, 13	1.996218166	-0.133094818 Hartree
11	BD(3)N1-N3	14, 15	1.996218166	-0.133094818 Hartree
12	BD*(1)N1-N2		0.019350836	0.945598092 Hartree
13	BD*(1)N1-N3		0.019350836	0.945598092 Hartree
14	BD*(2)N1-N3		0.628084676	0.244900259 Hartree
15	BD*(3)N1-N3		0.628084676	0.244900259 Hartree
16	RY(1)N1	16	0.017585412	1.338871517 Hartree
17	RY(2)N1	17	0.008701859	2.439120703 Hartree
18	RY(3)N1	18	0.008701859	2.439120703 Hartree
19	RY(4)N1	19	0.000875947	4.162787046 Hartree
20	RY(5)N1	20	0.000001318	2.329691903 Hartree
21	RY(6)N1	21	0.000000018	1.992095338 Hartree
22	RY(7)N1	22	0.000000000	1.942478695 Hartree
23	RY(8)N1	23	0.000000000	0.979429833 Hartree
24	RY(9)N1	24	0.000000000	0.979429833 Hartree
25	RY(10)N1	25	0.000000000	1.942478693 Hartree
26	RY(1)N2	26	0.003781834	1.043194829 Hartree
27	RY(2)N2	27	0.003781834	1.043194829 Hartree
28	RY(3)N2	28	0.000409510	1.278684296 Hartree
29	RY(4)N2	29	0.000023051	3.044098761 Hartree
30	RY(5)N2	30	0.000001591	2.069296223 Hartree
31	RY(6)N2	31	0.000000000	2.040230702 Hartree
32	RY(7)N2	32	0.000000000	2.357131555 Hartree
33	RY(8)N2	33	0.000000000	2.357131555 Hartree
34	RY(9)N2	34	0.000000000	2.040230711 Hartree
35	RY(10)N2	35	0.000000035	2.399950307 Hartree
36	RY(1)N3	36	0.004827994	1.039467254 Hartree
37	RY(2)N3	37	0.004827994	1.039467254 Hartree
38	RY(3)N3	38	0.000409510	1.278684296 Hartree
39	RY(4)N3	39	0.000023051	3.044098760 Hartree
40	RY(5)N3	40	0.000001591	2.069296216 Hartree
41	RY(6)N3	41	0.000000000	2.040230702 Hartree
42	RY(7)N3	42	0.000000000	2.357131555 Hartree
43	RY(8)N3	43	0.000000000	2.357131555 Hartree
44	RY(9)N3	44	0.000000000	2.040230711 Hartree
45	RY(10)N3	45	0.000000035	2.399950315 Hartree

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