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	-164.21309289 Hartree
Dipole Moment	0.0000 Debye
Server	batch (114220)
CPU time	32.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.256653
2	N	-0.628326
3	N	-0.628326

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-14.20871 Hartree
2	SGU	2	-14.06219 Hartree
3	SGG	2	-14.06218 Hartree
4	SGG	2	-0.81561 Hartree
5	SGU	2	-0.64454 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	0.52475 Hartree
15	SGU	0	0.70221 Hartree
16	SGG	0	0.78861 Hartree
17	PIU	0	0.89285 Hartree
18	PIU	0	0.89285 Hartree
19	SGG	0	0.93599 Hartree
20	PIG	0	0.99311 Hartree
21	PIG	0	0.99311 Hartree
22	SGU	0	0.99433 Hartree
23	PIU	0	1.09860 Hartree
24	PIU	0	1.09860 Hartree
25	SGU	0	1.31596 Hartree
26	SGG	0	1.58583 Hartree
27	SGU	0	1.69195 Hartree
28	PIG	0	1.70313 Hartree
29	PIG	0	1.70313 Hartree
30	DLTG	0	1.70836 Hartree
31	DLTG	0	1.70837 Hartree
32	DLTU	0	2.01121 Hartree
33	DLTU	0	2.01121 Hartree
34	DLTG	0	2.30336 Hartree
35	DLTG	0	2.30336 Hartree
36	PIU	0	2.38492 Hartree
37	PIU	0	2.38492 Hartree
38	SGG	0	2.60751 Hartree
39	SGU	0	2.92490 Hartree
40	PIG	0	3.19084 Hartree
41	PIG	0	3.19084 Hartree
42	SGG	0	3.29059 Hartree
43	SGU	0	3.74694 Hartree
44	SGG	0	3.80555 Hartree
45	SGG	0	4.42483 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.10610
2	N	-0.55305
3	N	-0.55305

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999808	-14.208667226 Hartree
2	N1 Val(2s)	1.091731445	-0.081770696 Hartree
3	N1 Ryd(3s)	0.000756451	3.790826432 Hartree
4	N1 Ryd(4s)	0.000000677	1.164570468 Hartree
5	N1 Val(2p)	1.268845581	0.008939737 Hartree
6	N1 Ryd(3p)	0.000692701	0.976013646 Hartree
7	N1 Val(2p)	1.268845581	0.008939737 Hartree
8	N1 Ryd(3p)	0.000692701	0.976013646 Hartree
9	N1 Val(2p)	1.225465511	0.088369736 Hartree
10	N1 Ryd(3p)	0.021342843	1.295544294 Hartree
11	N1 Ryd(3d)	0.000000000	1.941808672 Hartree
12	N1 Ryd(3d)	0.006475999	2.429556120 Hartree
13	N1 Ryd(3d)	0.006475999	2.429556120 Hartree
14	N1 Ryd(3d)	0.000000000	1.941808234 Hartree
15	N1 Ryd(3d)	0.002571851	3.521170346 Hartree
16	N2 Cor(1s)	1.999996777	-14.061956242 Hartree
17	N2 Val(2s)	1.641118549	-0.150087183 Hartree
18	N2 Ryd(3s)	0.002244460	1.699220338 Hartree
19	N2 Ryd(4s)	0.000032654	3.381133359 Hartree
20	N2 Val(2p)	1.355171002	0.096477422 Hartree
21	N2 Ryd(3p)	0.003551237	1.008474379 Hartree
22	N2 Val(2p)	1.355171002	0.096477422 Hartree
23	N2 Ryd(3p)	0.003551237	1.008474379 Hartree
24	N2 Val(2p)	1.180492585	0.189877175 Hartree
25	N2 Ryd(3p)	0.001872537	0.928799186 Hartree
26	N2 Ryd(3d)	0.000000000	2.040564166 Hartree
27	N2 Ryd(3d)	0.003270621	2.399992207 Hartree
28	N2 Ryd(3d)	0.003270621	2.399992207 Hartree
29	N2 Ryd(3d)	0.000000000	2.040563054 Hartree
30	N2 Ryd(3d)	0.003308145	2.846369968 Hartree
31	N3 Cor(1s)	1.999996777	-14.061956242 Hartree
32	N3 Val(2s)	1.641118549	-0.150087183 Hartree
33	N3 Ryd(3s)	0.002244460	1.699220338 Hartree
34	N3 Ryd(4s)	0.000032654	3.381133359 Hartree
35	N3 Val(2p)	1.355171002	0.096477422 Hartree
36	N3 Ryd(3p)	0.003551237	1.008474379 Hartree
37	N3 Val(2p)	1.355171002	0.096477422 Hartree
38	N3 Ryd(3p)	0.003551237	1.008474379 Hartree
39	N3 Val(2p)	1.180492585	0.189877175 Hartree
40	N3 Ryd(3p)	0.001872537	0.928799186 Hartree
41	N3 Ryd(3d)	0.000000000	2.040564166 Hartree
42	N3 Ryd(3d)	0.003270621	2.399992207 Hartree
43	N3 Ryd(3d)	0.003270621	2.399992207 Hartree
44	N3 Ryd(3d)	0.000000000	2.040563054 Hartree
45	N3 Ryd(3d)	0.003308145	2.846369968 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999808	-14.208667226 Hartree
2	CR(1)N2 s(100.00%)	1.999996777	-14.061956242 Hartree
3	CR(1)N3 s(100.00%)	1.999996777	-14.061956242 Hartree
4	LP(1)N2 s(70.44%)p0.42(29.53%)d0.00(0.03%)	1.972938239	-0.193048942 Hartree
5	LP(2)N2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.358267163	0.097170936 Hartree
6	LP(3)N2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	1.358267163	0.097170936 Hartree
7	LP(1)N3 s(70.44%)p0.42(29.53%)d0.00(0.03%)	1.972938239	-0.193048942 Hartree
8	BD(1)N1(N2) 1s(49.88%)p1.00(50.00%)d0.00(0.12%)	1.161240691	0.003939087 Hartree
9	BD(1)N2(N1) 2s(29.64%)p2.36(70.05%)d0.01(0.32%)	0.855988512	0.259869492 Hartree
10	BD(1)N1(N3) 1s(49.88%)p1.00(50.00%)d0.00(0.12%)	1.161240691	0.003939087 Hartree
11	BD(1)N3(N1) 3s(29.64%)p2.36(70.05%)d0.01(0.32%)	0.855988512	0.259869492 Hartree
12	BD(2)N1(N3) 1s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.267197131	0.010774712 Hartree
13	BD(2)N3(N1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.357235984	0.100897029 Hartree
14	BD(3)N1(N3) 1s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.267197131	0.010774712 Hartree
15	BD(3)N3(N1) 3s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.357235984	0.100897029 Hartree
16	RY(1)N1 s(0.00%)p1.00(100.00%)	0.018527421	1.301931637 Hartree
17	RY(2)N1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.008817149	2.425064459 Hartree
18	RY(3)N1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.008817149	2.425064459 Hartree
19	RY(4)N1 s(88.80%)p0.00(0.00%)d0.13(11.20%)	0.000858675	4.142846018 Hartree
20	RY(5)N1 s(57.62%)p0.00(0.00%)d0.74(42.38%)	0.000001270	2.330050471 Hartree
21	RY(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.941808672 Hartree
22	RY(7)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.978670332 Hartree
23	RY(8)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.978670332 Hartree
24	RY(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.941808234 Hartree
25	RY(10)N1 s(53.82%)p0.00(0.00%)d0.86(46.18%)	0.000000031	1.996004278 Hartree
26	RY(1)N2 s(0.00%)p1.00(94.79%)d0.06(5.21%)	0.003725697	1.048519936 Hartree
27	RY(2)N2 s(0.00%)p1.00(94.79%)d0.06(5.21%)	0.003725697	1.048519936 Hartree
28	RY(3)N2 s(38.94%)p1.51(58.82%)d0.06(2.23%)	0.000101370	1.357542419 Hartree
29	RY(4)N2 s(89.87%)p0.11(9.90%)d0.00(0.23%)	0.000040061	3.341734197 Hartree
30	RY(5)N2 s(53.93%)p0.25(13.44%)d0.61(32.63%)	0.000000699	1.976776500 Hartree
31	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040564166 Hartree
32	RY(7)N2 s(0.00%)p1.00(5.44%)d17.38(94.56%)	0.000000000	2.359253136 Hartree
33	RY(8)N2 s(0.00%)p1.00(5.44%)d17.38(94.56%)	0.000000000	2.359253136 Hartree
34	RY(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040563054 Hartree
35	RY(10)N2 s(17.19%)p1.06(18.26%)d3.76(64.56%)	0.000000047	2.152439178 Hartree
36	RY(1)N3 s(0.00%)p1.00(94.85%)d0.05(5.15%)	0.004756875	1.044793843 Hartree
37	RY(2)N3 s(0.00%)p1.00(94.85%)d0.05(5.15%)	0.004756875	1.044793843 Hartree
38	RY(3)N3 s(38.94%)p1.51(58.82%)d0.06(2.23%)	0.000101370	1.357542419 Hartree
39	RY(4)N3 s(89.87%)p0.11(9.90%)d0.00(0.23%)	0.000040061	3.341734198 Hartree
40	RY(5)N3 s(53.93%)p0.25(13.44%)d0.61(32.63%)	0.000000699	1.976776505 Hartree
41	RY(6)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040564166 Hartree
42	RY(7)N3 s(0.00%)p1.00(5.44%)d17.38(94.56%)	0.000000000	2.359253136 Hartree
43	RY(8)N3 s(0.00%)p1.00(5.44%)d17.38(94.56%)	0.000000000	2.359253136 Hartree
44	RY(9)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.040563054 Hartree
45	RY(10)N3 s(17.19%)p1.06(18.26%)d3.76(64.56%)	0.000000047	2.152439172 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	2567	1.999999808	-14.208667226 Hartree
2	CR(1)N2	2568	1.999996777	-14.061956242 Hartree
3	CR(1)N3	2569	1.999996777	-14.061956242 Hartree
4	LP(1)N2	2570	1.972938239	-0.193048942 Hartree
5	LP(2)N2	2571	1.358267163	0.097170936 Hartree
6	LP(3)N2	2572	1.358267163	0.097170936 Hartree
7	LP(1)N3	2573	1.972938239	-0.193048942 Hartree
8	BD(1)N1-N2	2574, 2575	1.997594642	-0.671163547 Hartree
9	BD(1)N1-N3	2576, 2577	1.997594642	-0.671163547 Hartree
10	BD(2)N1-N3	2578, 2579	1.996274303	-0.133124759 Hartree
11	BD(3)N1-N3	2580, 2581	1.996274303	-0.133124759 Hartree
12	BD*(1)N1-N2		0.019634562	0.934972125 Hartree
13	BD*(1)N1-N3		0.019634562	0.934972125 Hartree
14	BD*(2)N1-N3		0.628158813	0.244796500 Hartree
15	BD*(3)N1-N3		0.628158813	0.244796500 Hartree
16	RY(1)N1	2582	0.018527421	1.301931637 Hartree
17	RY(2)N1	2583	0.008817149	2.425064459 Hartree
18	RY(3)N1	2584	0.008817149	2.425064459 Hartree
19	RY(4)N1	2585	0.000858675	4.142846018 Hartree
20	RY(5)N1	2586	0.000001270	2.330050471 Hartree
21	RY(6)N1	2587	0.000000000	1.941808672 Hartree
22	RY(7)N1	2588	0.000000000	0.978670332 Hartree
23	RY(8)N1	2589	0.000000000	0.978670332 Hartree
24	RY(9)N1	2590	0.000000000	1.941808234 Hartree
25	RY(10)N1	2591	0.000000031	1.996004278 Hartree
26	RY(1)N2	2592	0.003725697	1.048519936 Hartree
27	RY(2)N2	2593	0.003725697	1.048519936 Hartree
28	RY(3)N2	2594	0.000101370	1.357542419 Hartree
29	RY(4)N2	2595	0.000040061	3.341734197 Hartree
30	RY(5)N2	2596	0.000000699	1.976776500 Hartree
31	RY(6)N2	2597	0.000000000	2.040564166 Hartree
32	RY(7)N2	2598	0.000000000	2.359253136 Hartree
33	RY(8)N2	2599	0.000000000	2.359253136 Hartree
34	RY(9)N2	2600	0.000000000	2.040563054 Hartree
35	RY(10)N2	2601	0.000000047	2.152439178 Hartree
36	RY(1)N3	2602	0.004756875	1.044793843 Hartree
37	RY(2)N3	2603	0.004756875	1.044793843 Hartree
38	RY(3)N3	2604	0.000101370	1.357542419 Hartree
39	RY(4)N3	2605	0.000040061	3.341734198 Hartree
40	RY(5)N3	2606	0.000000699	1.976776505 Hartree
41	RY(6)N3	2607	0.000000000	2.040564166 Hartree
42	RY(7)N3	2608	0.000000000	2.359253136 Hartree
43	RY(8)N3	2609	0.000000000	2.359253136 Hartree
44	RY(9)N3	2610	0.000000000	2.040563054 Hartree
45	RY(10)N3	2611	0.000000047	2.152439172 Hartree

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