WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH5N2O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-225.607960605 Hartree
Dipole Moment	2.2672 Debye
Server	batch (55841)
CPU time	29.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.818208
2	N	-0.700365
3	H	0.406011
4	H	0.424087
5	N	-0.720871
6	H	0.405771
7	H	0.409659
8	O	-0.514692
9	H	0.472193

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.42973 Hartree
2	-	2	-14.60140 Hartree
3	-	2	-14.59186 Hartree
4	-	2	-10.58511 Hartree
5	-	2	-1.33943 Hartree
6	-	2	-1.18781 Hartree
7	-	2	-1.13037 Hartree
8	-	2	-0.89574 Hartree
9	-	2	-0.83595 Hartree
10	-	2	-0.79811 Hartree
11	-	2	-0.73515 Hartree
12	-	2	-0.72101 Hartree
13	-	2	-0.68426 Hartree
14	-	2	-0.62645 Hartree
15	-	2	-0.54518 Hartree
16	-	2	-0.50289 Hartree
17	-	0	-0.19410 Hartree
18	-	0	-0.15916 Hartree
19	-	0	-0.10704 Hartree
20	-	0	-0.10006 Hartree
21	-	0	-0.08646 Hartree
22	-	0	-0.04003 Hartree
23	-	0	0.02131 Hartree
24	-	0	0.11311 Hartree
25	-	0	0.19448 Hartree
26	-	0	0.32836 Hartree
27	-	0	0.33263 Hartree
28	-	0	0.34079 Hartree
29	-	0	0.35575 Hartree
30	-	0	0.43803 Hartree
31	-	0	0.48060 Hartree
32	-	0	0.49501 Hartree
33	-	0	0.52878 Hartree
34	-	0	0.56641 Hartree
35	-	0	0.64716 Hartree
36	-	0	0.65676 Hartree
37	-	0	0.66910 Hartree
38	-	0	0.69839 Hartree
39	-	0	0.73442 Hartree
40	-	0	0.75153 Hartree
41	-	0	0.88587 Hartree
42	-	0	0.96620 Hartree
43	-	0	1.03387 Hartree
44	-	0	1.07375 Hartree
45	-	0	1.10400 Hartree
46	-	0	1.14361 Hartree
47	-	0	1.26210 Hartree
48	-	0	1.41071 Hartree
49	-	0	1.42424 Hartree
50	-	0	1.48765 Hartree
51	-	0	1.50413 Hartree
52	-	0	1.55355 Hartree
53	-	0	1.62090 Hartree
54	-	0	1.80103 Hartree
55	-	0	1.83000 Hartree
56	-	0	1.91479 Hartree
57	-	0	2.05374 Hartree
58	-	0	2.08216 Hartree
59	-	0	2.21284 Hartree
60	-	0	2.25227 Hartree
61	-	0	2.29243 Hartree
62	-	0	2.34138 Hartree
63	-	0	2.36445 Hartree
64	-	0	2.51448 Hartree
65	-	0	2.78546 Hartree
66	-	0	2.84346 Hartree
67	-	0	3.55005 Hartree
68	-	0	3.61602 Hartree
69	-	0	3.77029 Hartree
70	-	0	4.02549 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.84718
2	N	-0.79237
3	H	0.45919
4	H	0.47468
5	N	-0.81403
6	H	0.46031
7	H	0.46335
8	O	-0.63999
9	H	0.54169

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999998330	-10.585087838 Hartree
2	C1 Val(2s)	0.732282464	-0.317318020 Hartree
3	C1 Ryd(3s)	0.000487765	3.086419649 Hartree
4	C1 Ryd(4s)	0.000138011	0.840805531 Hartree
5	C1 Val(2p)	0.857103449	-0.222982495 Hartree
6	C1 Ryd(3p)	0.004924682	0.426091146 Hartree
7	C1 Val(2p)	0.728793990	-0.230351203 Hartree
8	C1 Ryd(3p)	0.006363736	0.493532877 Hartree
9	C1 Val(2p)	0.810511455	-0.366806407 Hartree
10	C1 Ryd(3p)	0.000915724	0.351944885 Hartree
11	C1 Ryd(3d)	0.002370388	2.268558559 Hartree
12	C1 Ryd(3d)	0.003197129	1.763612932 Hartree
13	C1 Ryd(3d)	0.002925472	1.777744467 Hartree
14	C1 Ryd(3d)	0.002275810	2.263273098 Hartree
15	C1 Ryd(3d)	0.000533906	2.098007404 Hartree
16	N2 Cor(1s)	1.999999751	-14.591824159 Hartree
17	N2 Val(2s)	1.327176894	-0.688800434 Hartree
18	N2 Ryd(3s)	0.000269363	1.243377120 Hartree
19	N2 Ryd(4s)	0.000048306	3.530845991 Hartree
20	N2 Val(2p)	1.340232869	-0.444118320 Hartree
21	N2 Ryd(3p)	0.002271356	0.654665106 Hartree
22	N2 Val(2p)	1.440593257	-0.460613640 Hartree
23	N2 Ryd(3p)	0.002461166	0.991765482 Hartree
24	N2 Val(2p)	1.672266523	-0.477576046 Hartree
25	N2 Ryd(3p)	0.002052986	0.507216382 Hartree
26	N2 Ryd(3d)	0.001117184	2.094120335 Hartree
27	N2 Ryd(3d)	0.000790701	1.600404317 Hartree
28	N2 Ryd(3d)	0.000158377	1.446706626 Hartree
29	N2 Ryd(3d)	0.001229082	2.072634581 Hartree
30	N2 Ryd(3d)	0.001703827	1.913656596 Hartree
31	H3 Val(1s)	0.540527024	-0.049801564 Hartree
32	H3 Ryd(2s)	0.000287467	0.374398812 Hartree
33	H4 Val(1s)	0.524736963	-0.033494489 Hartree
34	H4 Ryd(2s)	0.000585641	0.400660116 Hartree
35	N5 Cor(1s)	1.999999760	-14.601358796 Hartree
36	N5 Val(2s)	1.327552375	-0.699549230 Hartree
37	N5 Ryd(3s)	0.000133754	1.378845389 Hartree
38	N5 Ryd(4s)	0.000039337	3.402909270 Hartree
39	N5 Val(2p)	1.363852581	-0.456970156 Hartree
40	N5 Ryd(3p)	0.001899415	0.741660018 Hartree
41	N5 Val(2p)	1.417713943	-0.467851197 Hartree
42	N5 Ryd(3p)	0.002134774	0.891578669 Hartree
43	N5 Val(2p)	1.693963845	-0.488316700 Hartree
44	N5 Ryd(3p)	0.001873189	0.501916146 Hartree
45	N5 Ryd(3d)	0.001342519	2.079080980 Hartree
46	N5 Ryd(3d)	0.000571448	1.556130186 Hartree
47	N5 Ryd(3d)	0.000301262	1.475717042 Hartree
48	N5 Ryd(3d)	0.000948852	2.078080565 Hartree
49	N5 Ryd(3d)	0.001706951	1.897775902 Hartree
50	H6 Val(1s)	0.539259757	-0.058671976 Hartree
51	H6 Ryd(2s)	0.000430648	0.380883293 Hartree
52	H7 Val(1s)	0.536216697	-0.054830064 Hartree
53	H7 Ryd(2s)	0.000428777	0.372306982 Hartree
54	O8 Cor(1s)	1.999998421	-19.429699126 Hartree
55	O8 Val(2s)	1.651079205	-0.976992034 Hartree
56	O8 Ryd(3s)	0.000214548	2.196937396 Hartree
57	O8 Ryd(4s)	0.000062106	3.076831657 Hartree
58	O8 Val(2p)	1.682537959	-0.560728820 Hartree
59	O8 Ryd(3p)	0.001077676	1.077877898 Hartree
60	O8 Val(2p)	1.486393675	-0.547394144 Hartree
61	O8 Ryd(3p)	0.001647481	0.911176459 Hartree
62	O8 Val(2p)	1.804574879	-0.552452241 Hartree
63	O8 Ryd(3p)	0.000792777	0.737770810 Hartree
64	O8 Ryd(3d)	0.002223409	1.882916723 Hartree
65	O8 Ryd(3d)	0.001271535	1.493713925 Hartree
66	O8 Ryd(3d)	0.002154109	1.693111337 Hartree
67	O8 Ryd(3d)	0.003874586	2.229928371 Hartree
68	O8 Ryd(3d)	0.002085848	1.898775764 Hartree
69	H9 Val(1s)	0.457861112	-0.065386733 Hartree
70	H9 Ryd(2s)	0.000449744	0.448863539 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999998330	-10.585087838 Hartree
2	CR(1)N2 s(100.00%)	1.999999751	-14.591824159 Hartree
3	CR(1)N5 s(100.00%)	1.999999760	-14.601358796 Hartree
4	CR(1)O8 s(100.00%)	1.999998421	-19.429699126 Hartree
5	LP(1)N5 s(0.02%)p99.99(99.93%)d1.71(0.04%)	1.696126128	-0.489271795 Hartree
6	LP(1)O8 s(42.44%)p1.35(57.44%)d0.00(0.11%)	1.965822154	-0.736636918 Hartree
7	LP(2)O8 s(0.02%)p99.99(99.79%)d7.37(0.18%)	1.808613421	-0.554731466 Hartree
8	BD(1)C1(N2) 1s(0.02%)p99.99(99.59%)d22.50(0.39%)	0.808502588	-0.361449324 Hartree
9	BD(1)N2(C1) 2s(0.03%)p99.99(99.91%)d1.77(0.06%)	1.673854644	-0.478015255 Hartree
10	BD(2)C1(N2) 1s(35.05%)p1.85(64.86%)d0.00(0.09%)	0.816588008	-0.237066741 Hartree
11	BD(2)N2(C1) 2s(38.36%)p1.60(61.51%)d0.00(0.13%)	1.199885123	-0.484328114 Hartree
12	BD(1)C1(N5) 1s(35.64%)p1.80(64.27%)d0.00(0.09%)	0.816730792	-0.247536690 Hartree
13	BD(1)N5(C1) 5s(38.51%)p1.59(61.37%)d0.00(0.12%)	1.208602318	-0.496010559 Hartree
14	BD(1)C1(O8) 1s(29.22%)p2.42(70.60%)d0.01(0.19%)	0.687354222	-0.257450120 Hartree
15	BD(1)O8(C1) 8s(34.90%)p1.86(64.90%)d0.01(0.19%)	1.332268162	-0.673626597 Hartree
16	BD(1)N2(H3) 2s(30.90%)p2.23(69.02%)d0.00(0.08%)	1.449924882	-0.549711940 Hartree
17	BD(1)H3(N2) 3s(100.00%)	0.540526564	-0.049212243 Hartree
18	BD(1)N2(H4) 2s(30.56%)p2.27(69.36%)d0.00(0.08%)	1.464651733	-0.546318721 Hartree
19	BD(1)H4(N2) 4s(100.00%)	0.524734742	-0.032147873 Hartree
20	BD(1)N5(H6) 5s(30.53%)p2.27(69.38%)d0.00(0.08%)	1.451241729	-0.557778618 Hartree
21	BD(1)H6(N5) 6s(100.00%)	0.539258572	-0.057709588 Hartree
22	BD(1)N5(H7) 5s(30.78%)p2.25(69.14%)d0.00(0.08%)	1.455010620	-0.558505305 Hartree
23	BD(1)H7(N5) 7s(100.00%)	0.536214667	-0.053581559 Hartree
24	BD(1)O8(H9) 8s(22.55%)p3.42(77.23%)d0.01(0.22%)	1.531325635	-0.674475238 Hartree
25	BD(1)H9(O8) 9s(100.00%)	0.457858988	-0.063913975 Hartree
26	RY(1)C1 s(2.52%)p37.33(93.94%)d1.41(3.55%)	0.008352459	0.553170839 Hartree
27	RY(2)C1 s(0.02%)p60.52(1.12%)d99.99(98.86%)	0.006024961	1.738005829 Hartree
28	RY(3)C1 s(0.46%)p99.99(65.85%)d72.58(33.68%)	0.003270734	0.972809164 Hartree
29	RY(4)C1 s(0.29%)p58.88(17.05%)d99.99(82.66%)	0.002914900	1.584814249 Hartree
30	RY(5)C1 s(1.46%)p4.11(6.01%)d63.25(92.53%)	0.001763450	2.137614241 Hartree
31	RY(6)C1 s(2.45%)p6.55(16.03%)d33.34(81.53%)	0.000960933	1.908973355 Hartree
32	RY(7)C1 s(96.83%)p0.02(1.50%)d0.02(1.67%)	0.000333294	3.263845859 Hartree
33	RY(8)C1 s(74.93%)p0.27(20.03%)d0.07(5.05%)	0.000027095	0.634920690 Hartree
34	RY(9)C1 s(18.27%)p4.32(78.87%)d0.16(2.86%)	0.000000029	0.439105510 Hartree
35	RY(10)C1 s(2.86%)p0.11(0.30%)d33.91(96.84%)	0.000000515	2.102775562 Hartree
36	RY(1)N2 s(1.15%)p84.88(97.32%)d1.34(1.54%)	0.002346369	1.077645393 Hartree
37	RY(2)N2 s(0.01%)p1.00(93.81%)d0.07(6.18%)	0.001304496	0.544291335 Hartree
38	RY(3)N2 s(65.16%)p0.08(5.31%)d0.45(29.53%)	0.000251736	1.593389456 Hartree
39	RY(4)N2 s(14.92%)p3.99(59.53%)d1.71(25.55%)	0.000064613	1.195914877 Hartree
40	RY(5)N2 s(0.63%)p4.55(2.89%)d99.99(96.48%)	0.000057153	1.410952943 Hartree
41	RY(6)N2 s(31.96%)p0.06(1.93%)d2.07(66.11%)	0.000020743	2.267766010 Hartree
42	RY(7)N2 s(34.34%)p0.23(7.79%)d1.69(57.88%)	0.000009997	2.052744195 Hartree
43	RY(8)N2 s(0.19%)p31.20(5.95%)d99.99(93.86%)	0.000000000	1.611058140 Hartree
44	RY(9)N2 s(30.29%)p0.66(20.12%)d1.64(49.59%)	0.000000005	2.166600376 Hartree
45	RY(10)N2 s(21.50%)p0.26(5.56%)d3.39(72.94%)	0.000000398	2.122295400 Hartree
46	RY(1)H3 s(100.00%)	0.000287927	0.373809491 Hartree
47	RY(1)H4 s(100.00%)	0.000587862	0.399313500 Hartree
48	RY(1)N5 s(0.25%)p99.99(98.43%)d5.30(1.32%)	0.001702587	1.053207825 Hartree
49	RY(2)N5 s(0.01%)p1.00(90.86%)d0.10(9.13%)	0.001050147	0.577739710 Hartree
50	RY(3)N5 s(33.08%)p0.18(5.92%)d1.84(60.99%)	0.000169601	1.631476989 Hartree
51	RY(4)N5 s(23.37%)p0.03(0.62%)d3.25(76.01%)	0.000055202	1.507341715 Hartree
52	RY(5)N5 s(44.39%)p0.04(1.79%)d1.21(53.82%)	0.000046561	1.549259696 Hartree
53	RY(6)N5 s(7.07%)p4.51(31.88%)d8.64(61.05%)	0.000017660	1.849326255 Hartree
54	RY(7)N5 s(56.15%)p0.22(12.63%)d0.56(31.22%)	0.000009985	2.402868266 Hartree
55	RY(8)N5 s(10.87%)p3.17(34.48%)d5.03(54.65%)	0.000001705	1.641942673 Hartree
56	RY(9)N5 s(1.55%)p5.83(9.01%)d57.85(89.44%)	0.000000000	1.596456851 Hartree
57	RY(10)N5 s(23.42%)p0.62(14.54%)d2.65(62.04%)	0.000000004	2.182953181 Hartree
58	RY(1)H6 s(100.00%)	0.000431833	0.379920905 Hartree
59	RY(1)H7 s(100.00%)	0.000430807	0.371058477 Hartree
60	RY(1)O8 s(3.90%)p23.87(93.19%)d0.74(2.91%)	0.001021621	1.016455202 Hartree
61	RY(2)O8 s(0.13%)p99.99(90.20%)d73.24(9.67%)	0.000761259	0.777850037 Hartree
62	RY(3)O8 s(3.83%)p4.69(17.98%)d20.39(78.19%)	0.000066928	1.400079084 Hartree
63	RY(4)O8 s(4.44%)p10.33(45.86%)d11.20(49.70%)	0.000059663	1.348786024 Hartree
64	RY(5)O8 s(33.01%)p0.44(14.50%)d1.59(52.49%)	0.000034765	2.067594075 Hartree
65	RY(6)O8 s(32.64%)p0.76(24.87%)d1.30(42.49%)	0.000009520	2.248673592 Hartree
66	RY(7)O8 s(15.18%)p0.13(1.94%)d5.46(82.88%)	0.000006549	1.651491470 Hartree
67	RY(8)O8 s(47.03%)p0.02(1.04%)d1.10(51.93%)	0.000000094	3.047006944 Hartree
68	RY(9)O8 s(53.34%)p0.07(3.64%)d0.81(43.02%)	0.000000022	1.912767382 Hartree
69	RY(10)O8 s(6.57%)p1.13(7.42%)d13.10(86.01%)	0.000000001	1.730239510 Hartree
70	RY(1)H9 s(100.00%)	0.000451868	0.447390781 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	224	1.999998330	-10.585087838 Hartree
2	CR(1)N2	225	1.999999751	-14.591824159 Hartree
3	CR(1)N5	226	1.999999760	-14.601358796 Hartree
4	CR(1)O8	227	1.999998421	-19.429699126 Hartree
5	LP(1)N5	228	1.696126128	-0.489271795 Hartree
6	LP(1)O8	229	1.965822154	-0.736636918 Hartree
7	LP(2)O8	230	1.808613421	-0.554731466 Hartree
8	BD(1)C1-N2	231, 232	1.998438177	-0.577579405 Hartree
9	BD(2)C1-N2	233, 234	1.990460292	-1.007288139 Hartree
10	BD(1)C1-N5	235, 236	1.994992562	-1.014775229 Hartree
11	BD(1)C1-O8	237, 238	1.993315002	-1.100838952 Hartree
12	BD(1)N2-H3	239, 240	1.986180855	-0.851521127 Hartree
13	BD(1)N2-H4	241, 242	1.984843990	-0.839706033 Hartree
14	BD(1)N5-H6	243, 244	1.986117403	-0.858222679 Hartree
15	BD(1)N5-H7	245, 246	1.985150220	-0.856543442 Hartree
16	BD(1)O8-H9	247, 248	1.983566904	-0.935685087 Hartree
17	BD*(1)C1-N2		0.483919055	-0.261885174 Hartree
18	BD*(2)C1-N2		0.026012840	0.285893284 Hartree
19	BD*(1)C1-N5		0.030340547	0.271227980 Hartree
20	BD*(1)C1-O8		0.026307382	0.169762234 Hartree
21	BD*(1)N2-H3		0.004270590	0.252596944 Hartree
22	BD*(1)N2-H4		0.004542485	0.261239439 Hartree
23	BD*(1)N5-H6		0.004382898	0.242734473 Hartree
24	BD*(1)N5-H7		0.006075066	0.244456578 Hartree
25	BD*(1)O8-H9		0.005617719	0.197295874 Hartree
26	RY(1)C1	249	0.008352459	0.553170839 Hartree
27	RY(2)C1	250	0.006024961	1.738005829 Hartree
28	RY(3)C1	251	0.003270734	0.972809164 Hartree
29	RY(4)C1	252	0.002914900	1.584814249 Hartree
30	RY(5)C1	253	0.001763450	2.137614241 Hartree
31	RY(6)C1	254	0.000960933	1.908973355 Hartree
32	RY(7)C1	255	0.000333294	3.263845859 Hartree
33	RY(8)C1	256	0.000027095	0.634920690 Hartree
34	RY(9)C1	257	0.000000029	0.439105510 Hartree
35	RY(10)C1	258	0.000000515	2.102775562 Hartree
36	RY(1)N2	259	0.002346369	1.077645393 Hartree
37	RY(2)N2	260	0.001304496	0.544291335 Hartree
38	RY(3)N2	261	0.000251736	1.593389456 Hartree
39	RY(4)N2	262	0.000064613	1.195914877 Hartree
40	RY(5)N2	263	0.000057153	1.410952943 Hartree
41	RY(6)N2	264	0.000020743	2.267766010 Hartree
42	RY(7)N2	265	0.000009997	2.052744195 Hartree
43	RY(8)N2	266	0.000000000	1.611058140 Hartree
44	RY(9)N2	267	0.000000005	2.166600376 Hartree
45	RY(10)N2	268	0.000000398	2.122295400 Hartree
46	RY(1)H3	269	0.000287927	0.373809491 Hartree
47	RY(1)H4	270	0.000587862	0.399313500 Hartree
48	RY(1)N5	271	0.001702587	1.053207825 Hartree
49	RY(2)N5	272	0.001050147	0.577739710 Hartree
50	RY(3)N5	273	0.000169601	1.631476989 Hartree
51	RY(4)N5	274	0.000055202	1.507341715 Hartree
52	RY(5)N5	275	0.000046561	1.549259696 Hartree
53	RY(6)N5	276	0.000017660	1.849326255 Hartree
54	RY(7)N5	277	0.000009985	2.402868266 Hartree
55	RY(8)N5	278	0.000001705	1.641942673 Hartree
56	RY(9)N5	279	0.000000000	1.596456851 Hartree
57	RY(10)N5	280	0.000000004	2.182953181 Hartree
58	RY(1)H6	281	0.000431833	0.379920905 Hartree
59	RY(1)H7	282	0.000430807	0.371058477 Hartree
60	RY(1)O8	283	0.001021621	1.016455202 Hartree
61	RY(2)O8	284	0.000761259	0.777850037 Hartree
62	RY(3)O8	285	0.000066928	1.400079084 Hartree
63	RY(4)O8	286	0.000059663	1.348786024 Hartree
64	RY(5)O8	287	0.000034765	2.067594075 Hartree
65	RY(6)O8	288	0.000009520	2.248673592 Hartree
66	RY(7)O8	289	0.000006549	1.651491470 Hartree
67	RY(8)O8	290	0.000000094	3.047006944 Hartree
68	RY(9)O8	291	0.000000022	1.912767382 Hartree
69	RY(10)O8	292	0.000000001	1.730239510 Hartree
70	RY(1)H9	293	0.000451868	0.447390781 Hartree

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