WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H2N2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-110.554945411 Hartree
Dipole Moment	2.6507 Debye
Server	class (397218)
CPU time	71.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.273270
2	N	-0.402937
3	H	0.422825
4	H	-0.293158

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.48108
2	-	2	-	-14.43272
3	-	2	-	-1.14341
4	-	2	-	-0.78469
5	-	2	-	-0.49988
6	-	2	-	-0.49672
7	-	2	-	-0.49131
8	-	2	-	-0.213
9	-	0	-	-0.09138
10	-	0	-	-0.06821
11	-	0	-	0.00877
12	-	0	-	0.03952
13	-	0	-	0.07527
14	-	0	-	0.10038
15	-	0	-	0.12268
16	-	0	-	0.15188
17	-	0	-	0.16123
18	-	0	-	0.18449
19	-	0	-	0.23541
20	-	0	-	0.3227
21	-	0	-	0.39734
22	-	0	-	0.57406
23	-	0	-	0.6655
24	-	0	-	0.70877
25	-	0	-	0.7661
26	-	0	-	0.78049
27	-	0	-	0.79046
28	-	0	-	0.79678
29	-	0	-	0.80053
30	-	0	-	0.87619
31	-	0	-	0.91206
32	-	0	-	0.9299
33	-	0	-	0.94157
34	-	0	-	1.09993
35	-	0	-	1.15601
36	-	0	-	1.1931
37	-	0	-	1.32833
38	-	0	-	1.4741
39	-	0	-	1.50556
40	-	0	-	1.67151
41	-	0	-	1.69868
42	-	0	-	1.92803
43	-	0	-	1.96774
44	-	0	-	2.10119
45	-	0	-	2.13338
46	-	0	-	2.54952
47	-	0	-	2.67689
48	-	0	-	3.2596
49	-	0	-	3.62783
50	-	0	-	3.64669
51	-	0	-	3.92359
52	-	0	-	3.95198
53	-	0	-	4.28679
54	-	0	-	4.39488
55	-	0	-	4.44849
56	-	0	-	4.51487
57	-	0	-	4.57349
58	-	0	-	4.63203
59	-	0	-	4.72063
60	-	0	-	4.81994
61	-	0	-	4.86954
62	-	0	-	5.14298
63	-	0	-	5.17154
64	-	0	-	6.06401
65	-	0	-	35.16227
66	-	0	-	35.96924
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.21851
2	N	0.04081
3	H	0.50478
4	H	-0.32708

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999546972	-	-14.329876595
2	N1 Val(2S)	1.276513939	-	-0.608685075
3	N1 Ryd(4S)	0.013643208	-	0.636046572
4	N1 Ryd(3S)	0.000302370	-	0.473287406
5	N1 Ryd(5S)	0.000012301	-	35.001572684
6	N1 Val(2p)	1.349810670	-	-0.319274128
7	N1 Ryd(4p)	0.006147287	-	0.687050008
8	N1 Ryd(3p)	0.000321853	-	0.424146669
9	N1 Ryd(5p)	0.000029790	-	3.556484714
10	N1 Val(2p)	1.324652444	-	-0.297395148
11	N1 Ryd(4p)	0.008978713	-	0.848197540
12	N1 Ryd(3p)	0.000970730	-	0.389000356
13	N1 Ryd(5p)	0.000104987	-	4.391818328
14	N1 Val(2p)	1.232844829	-	-0.325534993
15	N1 Ryd(4p)	0.000064265	-	0.565238920
16	N1 Ryd(3p)	0.000290158	-	0.410357960
17	N1 Ryd(5p)	0.000002507	-	3.557770805
18	N1 Ryd(3d)	0.002302168	-	2.454630043
19	N1 Ryd(4d)	0.000200407	-	4.258935249
20	N1 Ryd(3d)	0.000000344	-	2.279310301
21	N1 Ryd(4d)	0.000002490	-	3.390585271
22	N1 Ryd(3d)	0.000562425	-	2.451812305
23	N1 Ryd(4d)	0.000033363	-	4.157814185
24	N1 Ryd(3d)	0.000746204	-	3.173383030
25	N1 Ryd(4d)	0.000198073	-	4.303328686
26	N1 Ryd(3d)	0.000151264	-	2.571576534
27	N1 Ryd(4d)	0.000077158	-	3.839769810
28	N2 Cor(1S)	1.999722536	-	-14.222366708
29	N2 Val(2S)	1.613198729	-	-0.637455326
30	N2 Ryd(4S)	0.015195696	-	1.063922173
31	N2 Ryd(3S)	0.000350938	-	0.638696499
32	N2 Ryd(5S)	0.000002392	-	35.049689973
33	N2 Val(2p)	1.280453825	-	-0.241747530
34	N2 Ryd(3p)	0.013834911	-	0.449753956
35	N2 Ryd(4p)	0.000041709	-	1.290132323
36	N2 Ryd(5p)	0.000025475	-	2.955552474
37	N2 Val(2p)	1.254544906	-	-0.188595614
38	N2 Ryd(3p)	0.002757024	-	0.452758326
39	N2 Ryd(4p)	0.000373454	-	1.705783713
40	N2 Ryd(5p)	0.000175093	-	3.186870770
41	N2 Val(2p)	0.760066048	-	-0.223847436
42	N2 Ryd(3p)	0.001108288	-	0.435559941
43	N2 Ryd(4p)	0.000000195	-	1.280842367
44	N2 Ryd(5p)	0.000035482	-	2.946733910
45	N2 Ryd(3d)	0.005702971	-	1.472618019
46	N2 Ryd(4d)	0.000224685	-	4.455972556
47	N2 Ryd(3d)	0.000001692	-	1.293852811
48	N2 Ryd(4d)	0.000000305	-	4.318499633
49	N2 Ryd(3d)	0.004751570	-	1.444648667
50	N2 Ryd(4d)	0.000000021	-	4.421200024
51	N2 Ryd(3d)	0.004843596	-	2.120751259
52	N2 Ryd(4d)	0.000053137	-	4.644927380
53	N2 Ryd(3d)	0.001689674	-	1.569843353
54	N2 Ryd(4d)	0.000031855	-	4.425616105
55	H3 Val(1S)	0.488969398	-	0.031861385
56	H3 Ryd(3S)	0.002588042	-	1.535027749
57	H3 Ryd(2S)	0.000111790	-	1.112428316
58	H3 Ryd(2p)	0.002564430	-	1.697046581
59	H3 Ryd(2p)	0.000769564	-	2.726064862
60	H3 Ryd(2p)	0.000217368	-	1.643515098
61	H4 Val(1S)	1.324919930	-	-0.168749598
62	H4 Ryd(2S)	0.000882849	-	0.450294126
63	H4 Ryd(3S)	0.000003312	-	2.386254626
64	H4 Ryd(2p)	0.001195924	-	1.786410466
65	H4 Ryd(2p)	0.000061620	-	1.634103761
66	H4 Ryd(2p)	0.000018651	-	1.418237314

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.233800381	-	-0.322785611
2	BD(1)N2(N1) 2s(0.00%)p1.00(99.38%)d0.01(0.62%)	0.765963600	-	-0.217782340
3	BD(2)N1(N2) 1s(30.07%)p2.32(69.86%)d0.00(0.07%)	1.192096951	-	-0.331080487
4	BD(2)N2(N1) 2s(15.75%)p5.32(83.75%)d0.03(0.50%)	1.073301728	-	-0.181484025
5	BD(3)N1(N2) 1s(17.48%)p4.72(82.46%)d0.00(0.06%)	1.228126374	-	-0.294851273
6	BD(3)N2(N1) 2s(19.22%)p4.18(80.28%)d0.03(0.49%)	1.119703174	-	-0.201404341
7	BD(1)N1(H3) 1s(52.98%)p0.89(47.00%)d0.00(0.02%)	1.543141500	-	-0.582525443
8	BD(1)H3(N1) 3s(99.85%)p0.00(0.15%)	0.489295942	-	0.050506999
9	CR(1)N1 s(100.00%)	1.999546997	-	-14.330231875
10	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999720735	-	-14.223506655
11	LP(1)N2 s(65.98%)p0.51(33.93%)d0.00(0.09%)	1.979820390	-	-0.639423103
12	LP(1)H4 s(99.92%)p0.00(0.08%)	1.326005506	-	-0.168311224
13	RY*(1)N1 s(26.00%)p2.17(56.41%)d0.68(17.59%)	0.015127388	-	0.773407331
14	RY*(2)N1 s(6.88%)p12.33(84.80%)d1.21(8.32%)	0.006621786	-	0.937276653
15	RY*(3)N1 s(34.88%)p0.75(26.31%)d1.11(38.81%)	0.000038715	-	2.128198444
16	RY*(4)N1 s(41.78%)p0.94(39.27%)d0.45(18.94%)	0.000007441	-	1.068516113
17	RY*(5)N1 s(0.96%)p99.99(99.03%)d0.02(0.02%)	0.000000788	-	0.360681609
18	RY*(6)N1 s(0.01%)p1.00(99.93%)d0.00(0.06%)	0.000000058	-	3.582383375
19	RY*(7)N1 s(86.95%)p0.07(6.12%)d0.08(6.93%)	0.000000035	-	0.771764562
20	RY*(8)N1 s(0.04%)p99.99(58.70%)d99.99(41.26%)	0.000000070	-	1.770657527
21	RY*(9)N1 s(0.15%)p99.99(99.63%)d1.55(0.23%)	0.000001725	-	4.325146367
22	RY*(10)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.564530326
23	RY*(11)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.410126990
24	RY*(12)N1 s(0.00%)p1.00(100.00%)	-0.000000000	-	3.557762871
25	RY*(13)N1 s(2.13%)p10.41(22.20%)d35.47(75.66%)	0.000000003	-	2.053493272
26	RY*(14)N1 s(0.04%)p8.46(0.37%)d99.99(99.59%)	0.000000043	-	4.328719644
27	RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.279310902
28	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	3.390592401
29	RY*(17)N1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	-0.000000000	-	2.449952686
30	RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.157864189
31	RY*(19)N1 s(99.29%)p0.00(0.43%)d0.00(0.28%)	0.000000021	-	34.475468149
32	RY*(20)N1 s(0.06%)p6.20(0.35%)d99.99(99.59%)	0.000000489	-	4.358032358
33	RY*(21)N1 s(0.30%)p23.52(7.03%)d99.99(92.67%)	0.000000037	-	2.208192988
34	RY*(22)N1 s(0.01%)p1.00(0.08%)d99.99(99.91%)	0.000000117	-	3.850747367
35	RY*(1)N2 s(0.56%)p99.99(97.77%)d2.95(1.66%)	0.016625169	-	0.486770849
36	RY*(2)N2 s(85.10%)p0.17(14.43%)d0.01(0.47%)	0.003842157	-	1.202198669
37	RY*(3)N2 s(11.36%)p5.85(66.49%)d1.95(22.15%)	0.000202634	-	0.792860692
38	RY*(4)N2 s(93.59%)p0.05(4.75%)d0.02(1.66%)	0.000000651	-	0.924298568
39	RY*(5)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000003	-	1.304755649
40	RY*(6)N2 s(0.02%)p99.99(99.97%)d0.06(0.00%)	0.000000001	-	2.955701409
41	RY*(7)N2 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000000	-	35.063526865
42	RY*(8)N2 s(4.35%)p21.74(94.55%)d0.25(1.10%)	0.000005534	-	1.442275495
43	RY*(9)N2 s(3.23%)p29.62(95.72%)d0.33(1.05%)	0.000000074	-	3.039823696
44	RY*(10)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.429766735
45	RY*(11)N2 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.280817587
46	RY*(12)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	2.946690488
47	RY*(13)N2 s(0.00%)p1.00(0.61%)d99.99(99.38%)	0.000000012	-	1.479756929
48	RY*(14)N2 s(0.01%)p99.99(1.34%)d99.99(98.64%)	0.000000001	-	4.401889395
49	RY*(15)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.293855844
50	RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.318498902
51	RY*(17)N2 s(0.00%)p1.00(0.62%)d99.99(99.38%)	-0.000000000	-	1.444439328
52	RY*(18)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.421203373
53	RY*(19)N2 s(0.50%)p43.89(21.97%)d99.99(77.53%)	0.000000009	-	1.830298080
54	RY*(20)N2 s(0.23%)p0.09(0.02%)d99.99(99.75%)	0.000000001	-	4.642667902
55	RY*(21)N2 s(0.06%)p71.93(4.37%)d99.99(95.57%)	0.000000319	-	1.450069899
56	RY*(22)N2 s(0.03%)p0.90(0.03%)d99.99(99.94%)	0.000000010	-	4.421647727
57	RY*(1)H3 s(49.22%)p1.03(50.78%)	0.004879965	-	1.620354413
58	RY*(2)H3 s(48.31%)p1.07(51.69%)	0.000662722	-	1.757473592
59	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000217368	-	1.643515098
60	RY*(4)H3 s(72.77%)p0.37(27.23%)	0.000148025	-	1.546347925
61	RY*(5)H3 s(29.85%)p2.35(70.15%)	0.000016570	-	2.127745965
62	RY*(1)H4 s(84.92%)p0.18(15.08%)	0.001039435	-	0.631148363
63	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000018651	-	1.418237314
64	RY*(3)H4 s(10.10%)p8.90(89.90%)	0.000003506	-	1.658716349
65	RY*(4)H4 s(5.06%)p18.77(94.94%)	0.000011876	-	1.580454376
66	RY*(5)H4 s(100.00%)	0.000003312	-	2.386305518

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	133, 134	1.999763981	-	-0.496474215
2	BD(2)N1-N2	135, 136	1.998050785	-	-0.875697380
3	BD(3)N1-N2	137, 138	1.998477410	-	-0.853429852
4	BD(1)N1-H3	139, 140	1.993177782	-	-0.856496323
5	CR(1)N1	141	1.999546997	-	-14.330231875
6	CR(1)N2	142	1.999720735	-	-14.223506655
7	LP(1)N2	143	1.979820390	-	-0.639423103
8	LP(1)H4	144	1.326005506	-	-0.168311224
9	RY*(1)N1	145	0.015127388	-	0.773407331
10	RY*(2)N1	146	0.006621786	-	0.937276653
11	RY*(3)N1	147	0.000038715	-	2.128198444
12	RY*(4)N1	148	0.000007441	-	1.068516113
13	RY*(5)N1	149	0.000000788	-	0.360681609
14	RY*(6)N1	150	0.000000058	-	3.582383375
15	RY*(7)N1	151	0.000000035	-	0.771764562
16	RY*(8)N1	152	0.000000070	-	1.770657527
17	RY*(9)N1	153	0.000001725	-	4.325146367
18	RY*(10)N1	154	-0.000000000	-	0.564530326
19	RY*(11)N1	155	-0.000000000	-	0.410126990
20	RY*(12)N1	156	-0.000000000	-	3.557762871
21	RY*(13)N1	157	0.000000003	-	2.053493272
22	RY*(14)N1	158	0.000000043	-	4.328719644
23	RY*(15)N1	159	0.000000000	-	2.279310902
24	RY*(16)N1	160	0.000000000	-	3.390592401
25	RY*(17)N1	161	-0.000000000	-	2.449952686
26	RY*(18)N1	162	-0.000000000	-	4.157864189
27	RY*(19)N1	163	0.000000021	-	34.475468149
28	RY*(20)N1	164	0.000000489	-	4.358032358
29	RY*(21)N1	165	0.000000037	-	2.208192988
30	RY*(22)N1	166	0.000000117	-	3.850747367
31	RY*(1)N2	167	0.016625169	-	0.486770849
32	RY*(2)N2	168	0.003842157	-	1.202198669
33	RY*(3)N2	169	0.000202634	-	0.792860692
34	RY*(4)N2	170	0.000000651	-	0.924298568
35	RY*(5)N2	171	0.000000003	-	1.304755649
36	RY*(6)N2	172	0.000000001	-	2.955701409
37	RY*(7)N2	173	0.000000000	-	35.063526865
38	RY*(8)N2	174	0.000005534	-	1.442275495
39	RY*(9)N2	175	0.000000074	-	3.039823696
40	RY*(10)N2	176	-0.000000000	-	0.429766735
41	RY*(11)N2	177	-0.000000000	-	1.280817587
42	RY*(12)N2	178	-0.000000000	-	2.946690488
43	RY*(13)N2	179	0.000000012	-	1.479756929
44	RY*(14)N2	180	0.000000001	-	4.401889395
45	RY*(15)N2	181	0.000000000	-	1.293855844
46	RY*(16)N2	182	-0.000000000	-	4.318498902
47	RY*(17)N2	183	-0.000000000	-	1.444439328
48	RY*(18)N2	184	-0.000000000	-	4.421203373
49	RY*(19)N2	185	0.000000009	-	1.830298080
50	RY*(20)N2	186	0.000000001	-	4.642667902
51	RY*(21)N2	187	0.000000319	-	1.450069899
52	RY*(22)N2	188	0.000000010	-	4.421647727
53	RY*(1)H3	189	0.004879965	-	1.620354413
54	RY*(2)H3	190	0.000662722	-	1.757473592
55	RY*(3)H3	191	0.000217368	-	1.643515098
56	RY*(4)H3	192	0.000148025	-	1.546347925
57	RY*(5)H3	193	0.000016570	-	2.127745965
58	RY*(1)H4	194	0.001039435	-	0.631148363
59	RY*(2)H4	195	0.000018651	-	1.418237314
60	RY*(3)H4	196	0.000003506	-	1.658716349
61	RY*(4)H4	197	0.000011876	-	1.580454376
62	RY*(5)H4	198	0.000003312	-	2.386305518
63	BD*(1)N1-N2		-0.000000000	-	-0.044093736
64	BD*(2)N1-N2		0.267347894	-	0.363132868
65	BD*(3)N1-N2		0.349352137	-	0.357174238
66	BD*(1)N1-H3		0.039259659	-	0.324477879

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