WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H4N2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-111.787521957 Hartree
Dipole Moment	2.8736 Debye
Server	class (397226)
CPU time	74.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.257481
2	N	-0.267660
3	H	0.225491
4	H	0.211770
5	H	-0.021691
6	H	0.109570

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.37168
2	-	2	-	-14.3506
3	-	2	-	-1.00149
4	-	2	-	-0.72986
5	-	2	-	-0.55808
6	-	2	-	-0.53653
7	-	2	-	-0.38646
8	-	2	-	-0.27364
9	-	2	-	-0.24179
10	-	0	-	-0.0455
11	-	0	-	0.01061
12	-	0	-	0.05067
13	-	0	-	0.08834
14	-	0	-	0.10561
15	-	0	-	0.11449
16	-	0	-	0.12729
17	-	0	-	0.13529
18	-	0	-	0.15157
19	-	0	-	0.18152
20	-	0	-	0.22281
21	-	0	-	0.23053
22	-	0	-	0.30211
23	-	0	-	0.34073
24	-	0	-	0.45372
25	-	0	-	0.5099
26	-	0	-	0.56252
27	-	0	-	0.65347
28	-	0	-	0.69837
29	-	0	-	0.70678
30	-	0	-	0.73766
31	-	0	-	0.80222
32	-	0	-	0.83066
33	-	0	-	0.83537
34	-	0	-	0.86263
35	-	0	-	0.9242
36	-	0	-	1.01946
37	-	0	-	1.14085
38	-	0	-	1.2358
39	-	0	-	1.28004
40	-	0	-	1.32664
41	-	0	-	1.35663
42	-	0	-	1.4035
43	-	0	-	1.5623
44	-	0	-	1.63943
45	-	0	-	1.69796
46	-	0	-	1.75877
47	-	0	-	1.81712
48	-	0	-	1.85846
49	-	0	-	1.902
50	-	0	-	1.98055
51	-	0	-	2.00186
52	-	0	-	2.18113
53	-	0	-	2.27234
54	-	0	-	2.39054
55	-	0	-	2.47605
56	-	0	-	2.58977
57	-	0	-	2.74912
58	-	0	-	2.77406
59	-	0	-	2.80407
60	-	0	-	2.92692
61	-	0	-	3.74111
62	-	0	-	3.92317
63	-	0	-	3.94461
64	-	0	-	4.1912
65	-	0	-	4.69694
66	-	0	-	4.74506
67	-	0	-	4.76326
68	-	0	-	4.78362
69	-	0	-	4.8495
70	-	0	-	4.92263
71	-	0	-	4.94555
72	-	0	-	4.96248
73	-	0	-	5.01739
74	-	0	-	5.19076
75	-	0	-	5.23418
76	-	0	-	5.68522
77	-	0	-	35.42506
78	-	0	-	35.56187
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.52499
2	N	-0.45181
3	H	0.34433
4	H	0.33887
5	H	0.08382
6	H	0.20979

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999543291	-	-14.213585551
2	N1 Val(2S)	1.286073628	-	-0.579107516
3	N1 Ryd(4S)	0.006102840	-	0.921807763
4	N1 Ryd(3S)	0.000175648	-	0.540694745
5	N1 Ryd(5S)	0.000001452	-	35.285228806
6	N1 Val(2p)	1.226679830	-	-0.246011262
7	N1 Ryd(3p)	0.005980046	-	0.506570320
8	N1 Ryd(4p)	0.000191242	-	0.550357311
9	N1 Ryd(5p)	0.000098292	-	4.372072261
10	N1 Val(2p)	1.561950858	-	-0.260396851
11	N1 Ryd(3p)	0.004686187	-	0.473548398
12	N1 Ryd(4p)	0.000368195	-	0.535331168
13	N1 Ryd(5p)	0.000032047	-	3.973637375
14	N1 Val(2p)	1.421108199	-	-0.241232961
15	N1 Ryd(4p)	0.001789197	-	0.608609900
16	N1 Ryd(3p)	0.000660196	-	0.582168575
17	N1 Ryd(5p)	0.000051191	-	4.218274298
18	N1 Ryd(3d)	0.001442761	-	1.658640035
19	N1 Ryd(4d)	0.000019200	-	4.629700306
20	N1 Ryd(3d)	0.002768577	-	1.730103886
21	N1 Ryd(4d)	0.000020972	-	4.710776631
22	N1 Ryd(3d)	0.001575503	-	1.548396988
23	N1 Ryd(4d)	0.000040544	-	4.557142208
24	N1 Ryd(3d)	0.001910277	-	1.728206502
25	N1 Ryd(4d)	0.000049839	-	4.679228731
26	N1 Ryd(3d)	0.001655187	-	1.569353894
27	N1 Ryd(4d)	0.000016315	-	4.601954952
28	N2 Cor(1S)	1.999742959	-	-14.206238263
29	N2 Val(2S)	1.655833182	-	-0.617846364
30	N2 Ryd(3S)	0.012309319	-	0.950101609
31	N2 Ryd(4S)	0.000121219	-	0.995002273
32	N2 Ryd(5S)	0.000000968	-	34.922464926
33	N2 Val(2p)	1.021415511	-	-0.144885869
34	N2 Ryd(3p)	0.008208335	-	0.453971054
35	N2 Ryd(4p)	0.000193956	-	1.209710808
36	N2 Ryd(5p)	0.000038121	-	3.581739165
37	N2 Val(2p)	1.156666692	-	-0.189846848
38	N2 Ryd(3p)	0.002659267	-	0.477909856
39	N2 Ryd(4p)	0.000245090	-	1.041252671
40	N2 Ryd(5p)	0.000050325	-	3.454070336
41	N2 Val(2p)	1.574748493	-	-0.206357240
42	N2 Ryd(3p)	0.004788058	-	0.489165087
43	N2 Ryd(4p)	0.000156363	-	0.991582423
44	N2 Ryd(5p)	0.000021234	-	3.446667123
45	N2 Ryd(3d)	0.004340602	-	1.497553118
46	N2 Ryd(4d)	0.000297732	-	4.994709942
47	N2 Ryd(3d)	0.001082554	-	1.418811520
48	N2 Ryd(4d)	0.000178638	-	4.873519050
49	N2 Ryd(3d)	0.002497089	-	1.226173124
50	N2 Ryd(4d)	0.000023363	-	4.764268070
51	N2 Ryd(3d)	0.003383891	-	1.527772823
52	N2 Ryd(4d)	0.000071555	-	4.984158179
53	N2 Ryd(3d)	0.002714291	-	1.359066646
54	N2 Ryd(4d)	0.000026043	-	4.816404101
55	H3 Val(1S)	0.651187894	-	0.043242592
56	H3 Ryd(2S)	0.003080645	-	0.429459575
57	H3 Ryd(3S)	0.000358073	-	2.060697272
58	H3 Ryd(2p)	0.000229690	-	2.307047987
59	H3 Ryd(2p)	0.000484498	-	1.958833018
60	H3 Ryd(2p)	0.000328367	-	2.523556045
61	H4 Val(1S)	0.656732256	-	0.036465327
62	H4 Ryd(2S)	0.003052066	-	0.424710071
63	H4 Ryd(3S)	0.000258394	-	2.061689543
64	H4 Ryd(2p)	0.000236376	-	2.269211495
65	H4 Ryd(2p)	0.000495981	-	2.199587385
66	H4 Ryd(2p)	0.000358873	-	2.326416143
67	H5 Val(1S)	0.911110591	-	-0.122511897
68	H5 Ryd(2S)	0.003608424	-	0.492581806
69	H5 Ryd(3S)	0.000023475	-	2.211301652
70	H5 Ryd(2p)	0.000264551	-	1.819114549
71	H5 Ryd(2p)	0.000227311	-	1.868383175
72	H5 Ryd(2p)	0.000943997	-	2.165300306
73	H6 Val(1S)	0.786250430	-	-0.067816353
74	H6 Ryd(2S)	0.001882418	-	0.449642867
75	H6 Ryd(3S)	0.000253427	-	2.336466389
76	H6 Ryd(2p)	0.000329925	-	2.072555605
77	H6 Ryd(2p)	0.000395029	-	2.219102264
78	H6 Ryd(2p)	0.001100949	-	2.234972054

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(36.40%)p1.74(63.36%)d0.01(0.24%)	1.091292448	-	-0.300387752
2	BD(1)N2(N1) 2s(26.68%)p2.73(72.86%)d0.02(0.46%)	0.910872691	-	-0.187685229
3	BD(2)N1(N2) 1s(2.69%)p36.22(97.28%)d0.01(0.04%)	1.663703400	-	-0.282044005
4	BD(2)N2(N1) 2s(8.32%)p10.59(88.14%)d0.43(3.54%)	0.724624045	-	-0.002275690
5	BD(1)N1(H3) 1s(31.09%)p2.21(68.75%)d0.01(0.16%)	1.382403505	-	-0.360964048
6	BD(1)H3(N1) 3s(99.96%)p0.00(0.04%)	0.651329504	-	0.052578949
7	BD(1)N1(H4) 1s(30.04%)p2.32(69.80%)d0.01(0.16%)	1.379929594	-	-0.360388139
8	BD(1)H4(N1) 4s(99.96%)p0.00(0.04%)	0.656836407	-	0.045936678
9	BD(1)N2(H5) 2s(29.77%)p2.03(60.45%)d0.33(9.79%)	0.798302323	-	0.428618157
10	BD(1)H5(N2) 5s(99.89%)p0.00(0.11%)	0.910342077	-	-0.130098409
11	BD(1)N2(H6) 2s(22.15%)p3.24(71.84%)d0.27(6.02%)	1.036132693	-	0.171278647
12	BD(1)H6(N2) 6s(99.86%)p0.00(0.14%)	0.786862729	-	-0.063360326
13	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999542156	-	-14.213948884
14	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999742250	-	-14.206456439
15	LP(1)N2 s(64.49%)p0.55(35.36%)d0.00(0.15%)	1.975766139	-	-0.523521139
16	RY*(1)N1 s(29.18%)p1.86(54.25%)d0.57(16.57%)	0.003446826	-	0.914566466
17	RY*(2)N1 s(5.41%)p5.53(29.90%)d11.97(64.69%)	0.003174797	-	1.467259805
18	RY*(3)N1 s(17.77%)p4.01(71.21%)d0.62(11.02%)	0.001406293	-	0.838949983
19	RY*(4)N1 s(11.51%)p3.60(41.39%)d4.09(47.10%)	0.000071657	-	1.219034551
20	RY*(5)N1 s(2.34%)p8.62(20.20%)d33.07(77.46%)	0.000020836	-	1.285838653
21	RY*(6)N1 s(5.67%)p16.52(93.73%)d0.11(0.60%)	-0.000000000	-	4.063575739
22	RY*(7)N1 s(99.85%)p0.00(0.08%)d0.00(0.07%)	0.000000000	-	35.202420442
23	RY*(8)N1 s(1.45%)p67.68(98.07%)d0.33(0.48%)	-0.000000000	-	0.443946553
24	RY*(9)N1 s(0.19%)p99.99(97.92%)d9.88(1.89%)	0.000000000	-	3.900301522
25	RY*(10)N1 s(3.95%)p24.30(95.92%)d0.03(0.13%)	-0.000000000	-	0.701893323
26	RY*(11)N1 s(12.05%)p4.53(54.62%)d2.77(33.33%)	-0.000000000	-	1.043521444
27	RY*(12)N1 s(0.01%)p1.00(99.53%)d0.00(0.46%)	-0.000000000	-	4.106415141
28	RY*(13)N1 s(5.63%)p6.48(36.49%)d10.28(57.88%)	-0.000000000	-	1.422508007
29	RY*(14)N1 s(0.01%)p10.08(0.12%)d99.99(99.86%)	0.000000000	-	4.652627804
30	RY*(15)N1 s(31.65%)p1.74(54.96%)d0.42(13.39%)	0.000000000	-	0.666752760
31	RY*(16)N1 s(0.03%)p4.02(0.14%)d99.99(99.83%)	0.000000000	-	4.614115772
32	RY*(17)N1 s(70.60%)p0.39(27.71%)d0.02(1.69%)	-0.000000000	-	0.681436123
33	RY*(18)N1 s(0.02%)p25.25(0.57%)d99.99(99.41%)	-0.000000000	-	4.687076163
34	RY*(19)N1 s(1.81%)p11.16(20.19%)d43.12(78.01%)	0.000000000	-	1.499911760
35	RY*(20)N1 s(0.04%)p15.81(0.64%)d99.99(99.31%)	0.000000000	-	4.502484649
36	RY*(21)N1 s(0.38%)p7.88(2.98%)d99.99(96.65%)	-0.000000000	-	1.469714862
37	RY*(22)N1 s(0.23%)p0.84(0.20%)d99.99(99.57%)	0.000000000	-	4.574852217
38	RY*(1)N2 s(2.25%)p41.05(92.29%)d2.43(5.46%)	0.004228863	-	0.583751309
39	RY*(2)N2 s(11.55%)p7.23(83.48%)d0.43(4.97%)	0.002069855	-	0.567021981
40	RY*(3)N2 s(40.04%)p0.76(30.57%)d0.73(29.39%)	0.000052426	-	1.090867403
41	RY*(4)N2 s(0.87%)p99.99(99.04%)d0.10(0.08%)	0.000002630	-	1.060475294
42	RY*(5)N2 s(1.08%)p91.29(98.17%)d0.70(0.75%)	0.000000127	-	3.590952985
43	RY*(6)N2 s(36.35%)p1.50(54.63%)d0.25(9.03%)	0.000001414	-	0.703149228
44	RY*(7)N2 s(1.87%)p51.88(97.21%)d0.49(0.91%)	0.000006910	-	1.109163337
45	RY*(8)N2 s(0.21%)p99.99(99.71%)d0.38(0.08%)	0.000000328	-	3.450502201
46	RY*(9)N2 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000000	-	34.856419645
47	RY*(10)N2 s(1.24%)p78.96(98.00%)d0.61(0.76%)	0.000000594	-	1.067103371
48	RY*(11)N2 s(0.05%)p99.99(99.91%)d0.74(0.04%)	0.000000000	-	3.452845484
49	RY*(12)N2 s(2.32%)p2.64(6.11%)d39.55(91.57%)	0.000006979	-	1.455891282
50	RY*(13)N2 s(2.27%)p1.05(2.38%)d41.98(95.34%)	0.000000405	-	4.779296267
51	RY*(14)N2 s(1.57%)p1.41(2.21%)d61.17(96.22%)	0.000000030	-	1.413996304
52	RY*(15)N2 s(0.24%)p14.25(3.45%)d99.99(96.30%)	0.000000020	-	4.739714741
53	RY*(16)N2 s(0.12%)p3.21(0.38%)d99.99(99.51%)	0.000000511	-	1.224260416
54	RY*(17)N2 s(0.02%)p5.48(0.13%)d99.99(99.84%)	0.000000022	-	4.759576494
55	RY*(18)N2 s(41.82%)p0.05(2.09%)d1.34(56.09%)	0.000000065	-	1.458902979
56	RY*(19)N2 s(0.19%)p0.81(0.16%)d99.99(99.65%)	0.000000001	-	4.932361616
57	RY*(20)N2 s(3.88%)p0.35(1.36%)d24.45(94.76%)	0.000003357	-	1.347145421
58	RY*(21)N2 s(0.66%)p0.07(0.05%)d99.99(99.29%)	0.000000168	-	4.787543257
59	RY*(1)H3 s(97.66%)p0.02(2.34%)	0.003242686	-	0.479413439
60	RY*(2)H3 s(8.40%)p10.91(91.60%)	0.000603770	-	1.857957277
61	RY*(3)H3 s(87.35%)p0.14(12.65%)	0.000356456	-	2.020183702
62	RY*(4)H3 s(1.55%)p63.69(98.45%)	0.000112585	-	2.201332605
63	RY*(5)H3 s(5.08%)p18.67(94.92%)	0.000024167	-	2.711370517
64	RY*(1)H4 s(96.86%)p0.03(3.14%)	0.003264163	-	0.494323525
65	RY*(2)H4 s(3.40%)p28.40(96.60%)	0.000631834	-	1.844698502
66	RY*(3)H4 s(91.74%)p0.09(8.26%)	0.000258045	-	2.039438533
67	RY*(4)H4 s(2.73%)p35.65(97.27%)	0.000120095	-	2.202197884
68	RY*(5)H4 s(5.31%)p17.83(94.69%)	0.000023403	-	2.691484841
69	RY*(1)H5 s(99.27%)p0.01(0.73%)	0.005360535	-	0.529241665
70	RY*(2)H5 s(2.47%)p39.50(97.53%)	0.000333446	-	2.143564407
71	RY*(3)H5 s(8.37%)p10.95(91.63%)	0.000135754	-	1.585074433
72	RY*(4)H5 s(89.33%)p0.12(10.67%)	0.000005337	-	2.111973817
73	RY*(5)H5 s(0.68%)p99.99(99.32%)	0.000001199	-	2.194413678
74	RY*(1)H6 s(93.98%)p0.06(6.02%)	0.001970128	-	0.636518163
75	RY*(2)H6 s(19.89%)p4.03(80.11%)	0.000973825	-	2.220659848
76	RY*(3)H6 s(46.16%)p1.17(53.84%)	0.000341628	-	2.027491468
77	RY*(4)H6 s(37.70%)p1.65(62.30%)	0.000058831	-	2.162971078
78	RY*(5)H6 s(2.41%)p40.41(97.59%)	0.000005037	-	2.260642595

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	724, 725	1.997493477	-	-0.933862746
2	BD(2)N1-N2	726, 727	1.949381243	-	-0.350961735
3	BD(1)N1-H3	728, 729	1.993224170	-	-0.685453238
4	BD(1)N1-H4	730, 731	1.995044983	-	-0.685337981
5	BD(1)N2-H5	732, 733	1.246607191	-	0.046153549
6	BD(1)N2-H6	734, 735	1.475631158	-	-0.163077260
7	CR(1)N1	736	1.999542156	-	-14.213948884
8	CR(1)N2	737	1.999742250	-	-14.206456439
9	LP(1)N2	738	1.975766139	-	-0.523521139
10	RY*(1)N1	739	0.003446826	-	0.914566466
11	RY*(2)N1	740	0.003174797	-	1.467259805
12	RY*(3)N1	741	0.001406293	-	0.838949983
13	RY*(4)N1	742	0.000071657	-	1.219034551
14	RY*(5)N1	743	0.000020836	-	1.285838653
15	RY*(6)N1	744	-0.000000000	-	4.063575739
16	RY*(7)N1	745	0.000000000	-	35.202420442
17	RY*(8)N1	746	-0.000000000	-	0.443946553
18	RY*(9)N1	747	0.000000000	-	3.900301522
19	RY*(10)N1	748	-0.000000000	-	0.701893323
20	RY*(11)N1	749	-0.000000000	-	1.043521444
21	RY*(12)N1	750	-0.000000000	-	4.106415141
22	RY*(13)N1	751	-0.000000000	-	1.422508007
23	RY*(14)N1	752	0.000000000	-	4.652627804
24	RY*(15)N1	753	-0.000000000	-	0.666752760
25	RY*(16)N1	754	0.000000000	-	4.614115772
26	RY*(17)N1	755	-0.000000000	-	0.681436123
27	RY*(18)N1	756	-0.000000000	-	4.687076163
28	RY*(19)N1	757	-0.000000000	-	1.499911760
29	RY*(20)N1	758	0.000000000	-	4.502484649
30	RY*(21)N1	759	-0.000000000	-	1.469714862
31	RY*(22)N1	760	0.000000000	-	4.574852217
32	RY*(1)N2	761	0.004228863	-	0.583751309
33	RY*(2)N2	762	0.002069855	-	0.567021981
34	RY*(3)N2	763	0.000052426	-	1.090867403
35	RY*(4)N2	764	0.000002630	-	1.060475294
36	RY*(5)N2	765	0.000000127	-	3.590952985
37	RY*(6)N2	766	0.000001414	-	0.703149228
38	RY*(7)N2	767	0.000006910	-	1.109163337
39	RY*(8)N2	768	0.000000328	-	3.450502201
40	RY*(9)N2	769	0.000000000	-	34.856419645
41	RY*(10)N2	770	0.000000594	-	1.067103371
42	RY*(11)N2	771	0.000000000	-	3.452845484
43	RY*(12)N2	772	0.000006979	-	1.455891282
44	RY*(13)N2	773	0.000000405	-	4.779296267
45	RY*(14)N2	774	0.000000030	-	1.413996304
46	RY*(15)N2	775	0.000000020	-	4.739714741
47	RY*(16)N2	776	0.000000511	-	1.224260416
48	RY*(17)N2	777	0.000000022	-	4.759576494
49	RY*(18)N2	778	0.000000065	-	1.458902979
50	RY*(19)N2	779	0.000000001	-	4.932361616
51	RY*(20)N2	780	0.000003357	-	1.347145421
52	RY*(21)N2	781	0.000000168	-	4.787543257
53	RY*(1)H3	782	0.003242686	-	0.479413439
54	RY*(2)H3	783	0.000603770	-	1.857957277
55	RY*(3)H3	784	0.000356456	-	2.020183702
56	RY*(4)H3	785	0.000112585	-	2.201332605
57	RY*(5)H3	786	0.000024167	-	2.711370517
58	RY*(1)H4	787	0.003264163	-	0.494323525
59	RY*(2)H4	788	0.000631834	-	1.844698502
60	RY*(3)H4	789	0.000258045	-	2.039438533
61	RY*(4)H4	790	0.000120095	-	2.202197884
62	RY*(5)H4	791	0.000023403	-	2.691484841
63	RY*(1)H5	792	0.005360535	-	0.529241665
64	RY*(2)H5	793	0.000333446	-	2.143564407
65	RY*(3)H5	794	0.000135754	-	1.585074433
66	RY*(4)H5	795	0.000005337	-	2.111973817
67	RY*(5)H5	796	0.000001199	-	2.194413678
68	RY*(1)H6	797	0.001970128	-	0.636518163
69	RY*(2)H6	798	0.000973825	-	2.220659848
70	RY*(3)H6	799	0.000341628	-	2.027491468
71	RY*(4)H6	800	0.000058831	-	2.162971078
72	RY*(5)H6	801	0.000005037	-	2.260642595
73	BD*(1)N1-N2		0.004671662	-	0.445789765
74	BD*(2)N1-N2		0.438946202	-	0.066642039
75	BD*(1)N1-H3		0.040508838	-	0.377068139
76	BD*(1)N1-H4		0.041721018	-	0.370886520
77	BD*(1)N2-H5		0.462037209	-	0.252366199
78	BD*(1)N2-H6		0.347364264	-	0.270995581

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