WebMO Job Sumary

Route

#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

Stoichiometry

CH₅N₂O(1+)

Symmetry

C1

Basis

6-31G(d)

RB3LYP Energy

-225.607960605 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	10.6954529	0.35676190693
b	10.0652618	0.33574099452
c	5.1860693	0.17298865137

Dipole Moment

2.2672 Debye

Partial Charges

Atom	Symbol	Charge
1	C	0.818209
2	N	-0.720871
3	H	0.405771
4	H	0.409658
5	N	-0.700365
6	H	0.424087
7	H	0.406011
8	O	-0.514693
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	-0.50288 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	1.03388 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	1.62089 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	2.21285 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	0.84614
2	N	-0.80974
3	H	0.45823
4	H	0.46155
5	N	-0.78783
6	H	0.47268
7	H	0.45745
8	O	-0.63946
9	H	0.54098

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999294263	-10.463227819 Hartree
2	C1 Val(2s)	0.729079691	-0.375377923 Hartree
3	C1 Ryd(4s)	0.000633213	2.692362514 Hartree
4	C1 Ryd(3s)	0.000143029	1.220311004 Hartree
5	C1 Val(2p)	0.857786845	-0.259661799 Hartree
6	C1 Ryd(3p)	0.006121609	0.423088476 Hartree
7	C1 Val(2p)	0.730794504	-0.264618668 Hartree
8	C1 Ryd(3p)	0.007250239	0.484364676 Hartree
9	C1 Val(2p)	0.810546583	-0.366861596 Hartree
10	C1 Ryd(3p)	0.000888062	0.352024914 Hartree
11	C1 Ryd(3d)	0.002364270	2.270329776 Hartree
12	C1 Ryd(3d)	0.003213212	1.760144635 Hartree
13	C1 Ryd(3d)	0.002960053	1.773088046 Hartree
14	C1 Ryd(3d)	0.002254569	2.265291620 Hartree
15	C1 Ryd(3d)	0.000531746	2.096847204 Hartree
16	N2 Cor(1s)	1.999414682	-14.449563294 Hartree
17	N2 Val(2s)	1.325211138	-0.800127128 Hartree
18	N2 Ryd(3s)	0.000132000	1.446744640 Hartree
19	N2 Ryd(4s)	0.000035464	3.313955723 Hartree
20	N2 Val(2p)	1.363364630	-0.471480594 Hartree
21	N2 Ryd(3p)	0.001703567	0.758836194 Hartree
22	N2 Val(2p)	1.417298232	-0.473985478 Hartree
23	N2 Ryd(3p)	0.001858650	0.905031640 Hartree
24	N2 Val(2p)	1.694173012	-0.488551409 Hartree
25	N2 Ryd(3p)	0.001672558	0.501713477 Hartree
26	N2 Ryd(3d)	0.001388355	2.078875698 Hartree
27	N2 Ryd(3d)	0.000561489	1.557783588 Hartree
28	N2 Ryd(3d)	0.000296635	1.476222060 Hartree
29	N2 Ryd(3d)	0.000941491	2.080944971 Hartree
30	N2 Ryd(3d)	0.001688791	1.898018437 Hartree
31	H3 Val(1s)	0.541259948	-0.067992220 Hartree
32	H3 Ryd(2s)	0.000505854	0.375505240 Hartree
33	H4 Val(1s)	0.537936669	-0.063355574 Hartree
34	H4 Ryd(2s)	0.000510106	0.367653817 Hartree
35	N5 Cor(1s)	1.999405383	-14.438666111 Hartree
36	N5 Val(2s)	1.324762220	-0.790335836 Hartree
37	N5 Ryd(3s)	0.000279702	1.244137430 Hartree
38	N5 Ryd(4s)	0.000045860	3.512006698 Hartree
39	N5 Val(2p)	1.340021523	-0.463130858 Hartree
40	N5 Ryd(3p)	0.002191802	0.668272785 Hartree
41	N5 Val(2p)	1.439876078	-0.462665222 Hartree
42	N5 Ryd(3p)	0.001957066	1.006446981 Hartree
43	N5 Val(2p)	1.672469315	-0.477818531 Hartree
44	N5 Ryd(3p)	0.001856073	0.507087218 Hartree
45	N5 Ryd(3d)	0.001105528	2.096964170 Hartree
46	N5 Ryd(3d)	0.000773075	1.603355180 Hartree
47	N5 Ryd(3d)	0.000156608	1.447031847 Hartree
48	N5 Ryd(3d)	0.001250691	2.073934384 Hartree
49	N5 Ryd(3d)	0.001681984	1.914402188 Hartree
50	H6 Val(1s)	0.526641337	-0.042818373 Hartree
51	H6 Ryd(2s)	0.000680359	0.396436362 Hartree
52	H7 Val(1s)	0.542189425	-0.057919248 Hartree
53	H7 Ryd(2s)	0.000360765	0.369831382 Hartree
54	O8 Cor(1s)	1.999722799	-19.233585039 Hartree
55	O8 Val(2s)	1.649303644	-1.134790850 Hartree
56	O8 Ryd(3s)	0.000215111	2.246540990 Hartree
57	O8 Ryd(4s)	0.000059757	3.003015135 Hartree
58	O8 Val(2p)	1.683173208	-0.561139208 Hartree
59	O8 Ryd(3p)	0.001098182	1.079371247 Hartree
60	O8 Val(2p)	1.487325636	-0.564297903 Hartree
61	O8 Ryd(3p)	0.001624998	0.921124548 Hartree
62	O8 Val(2p)	1.804584777	-0.552459459 Hartree
63	O8 Ryd(3p)	0.000792334	0.736915209 Hartree
64	O8 Ryd(3d)	0.002220433	1.881911737 Hartree
65	O8 Ryd(3d)	0.001272907	1.493747772 Hartree
66	O8 Ryd(3d)	0.002111669	1.696971714 Hartree
67	O8 Ryd(3d)	0.003826452	2.234650431 Hartree
68	O8 Ryd(3d)	0.002123373	1.896255273 Hartree
69	H9 Val(1s)	0.458523491	-0.073500047 Hartree
70	H9 Ryd(2s)	0.000501278	0.444637386 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(35.63%)p1.80(64.27%)d0.00(0.10%)	0.816260253	-0.291224011 Hartree
2	BD(1)N2(C1) 2s(37.67%)p1.65(62.21%)d0.00(0.12%)	1.213814065	-0.555912956 Hartree
3	BD(1)C1(N5) 1s(0.10%)p99.99(99.51%)d3.99(0.39%)	0.808423602	-0.361347214 Hartree
4	BD(1)N5(C1) 5s(0.03%)p99.99(99.91%)d1.74(0.06%)	1.673838517	-0.478044799 Hartree
5	BD(2)C1(N5) 1s(35.03%)p1.85(64.88%)d0.00(0.09%)	0.816172665	-0.280103447 Hartree
6	BD(2)N5(C1) 5s(38.00%)p1.63(61.88%)d0.00(0.13%)	1.200413989	-0.545700084 Hartree
7	BD(1)C1(O8) 1s(29.16%)p2.42(70.65%)d0.01(0.18%)	0.687727265	-0.298133652 Hartree
8	BD(1)O8(C1) 8s(35.10%)p1.84(64.71%)d0.01(0.19%)	1.332298038	-0.742530736 Hartree
9	BD(1)N2(H3) 2s(30.74%)p2.25(69.17%)d0.00(0.08%)	1.449136798	-0.587354906 Hartree
10	BD(1)H3(N2) 3s(100.00%)	0.541258559	-0.066947188 Hartree
11	BD(1)N2(H4) 2s(30.96%)p2.23(68.96%)d0.00(0.08%)	1.452978246	-0.588076388 Hartree
12	BD(1)H4(N2) 4s(100.00%)	0.537934303	-0.062001109 Hartree
13	BD(1)N5(H6) 5s(30.74%)p2.25(69.18%)d0.00(0.08%)	1.462557583	-0.576094608 Hartree
14	BD(1)H6(N5) 6s(100.00%)	0.526638803	-0.041375419 Hartree
15	BD(1)N5(H7) 5s(31.08%)p2.21(68.83%)d0.00(0.08%)	1.447881613	-0.579760686 Hartree
16	BD(1)H7(N5) 7s(100.00%)	0.542188807	-0.057231782 Hartree
17	BD(1)O8(H9) 8s(22.90%)p3.36(76.89%)d0.01(0.21%)	1.530949340	-0.711512054 Hartree
18	BD(1)H9(O8) 9s(100.00%)	0.458520954	-0.071888737 Hartree
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999295537	-10.463803066 Hartree
20	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999416510	-14.450131672 Hartree
21	CR(1)N5 s(100.00%)p0.00(0.00%)	1.999407898	-14.439132506 Hartree
22	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999723868	-19.234102208 Hartree
23	LP(1)N2 s(0.47%)p99.99(99.48%)d0.09(0.04%)	1.691464335	-0.490125899 Hartree
24	LP(1)O8 s(41.91%)p1.38(57.97%)d0.00(0.11%)	1.965852147	-0.804991375 Hartree
25	LP(2)O8 s(0.02%)p99.99(99.80%)d7.67(0.18%)	1.808577348	-0.554730918 Hartree
26	RY*(1)C1 s(1.82%)p52.51(95.52%)d1.47(2.67%)	0.009472427	0.522532405 Hartree
27	RY*(2)C1 s(0.02%)p76.38(1.18%)d99.99(98.80%)	0.006089324	1.732926100 Hartree
28	RY*(3)C1 s(0.53%)p99.99(87.65%)d22.27(11.82%)	0.004043968	0.661165213 Hartree
29	RY*(4)C1 s(0.07%)p43.95(3.21%)d99.99(96.72%)	0.003002913	1.741907813 Hartree
30	RY*(5)C1 s(2.07%)p2.02(4.19%)d45.27(93.74%)	0.001788045	2.164090406 Hartree
31	RY*(6)C1 s(2.09%)p4.38(9.18%)d42.36(88.73%)	0.001029328	2.052374899 Hartree
32	RY*(7)C1 s(95.17%)p0.02(1.43%)d0.04(3.40%)	0.000453214	2.978124323 Hartree
33	RY*(8)C1 s(96.23%)p0.01(1.21%)d0.03(2.56%)	0.000094004	0.871413058 Hartree
34	RY*(9)C1 s(0.92%)p99.99(97.11%)d2.15(1.97%)	0.000004997	0.389102454 Hartree
35	RY*(10)C1 s(1.16%)p0.00(0.00%)d85.34(98.84%)	0.000004344	2.189079780 Hartree
36	RY*(1)N2 s(0.35%)p99.99(98.02%)d4.59(1.63%)	0.001431415	1.052396549 Hartree
37	RY*(2)N2 s(0.00%)p1.00(91.15%)d0.10(8.84%)	0.001047193	0.592093277 Hartree
38	RY*(3)N2 s(9.56%)p8.73(83.52%)d0.72(6.92%)	0.000159367	0.782607765 Hartree
39	RY*(4)N2 s(38.61%)p0.05(1.94%)d1.54(59.44%)	0.000168414	1.654344345 Hartree
40	RY*(5)N2 s(4.87%)p0.22(1.08%)d19.29(94.04%)	0.000053826	1.414450173 Hartree
41	RY*(6)N2 s(46.49%)p0.19(8.83%)d0.96(44.68%)	0.000033854	1.519876484 Hartree
42	RY*(7)N2 s(3.83%)p0.43(1.65%)d24.69(94.52%)	0.000012619	2.114586109 Hartree
43	RY*(8)N2 s(5.35%)p0.06(0.34%)d17.63(94.31%)	0.000019678	1.990147293 Hartree
44	RY*(9)N2 s(0.06%)p99.99(8.27%)d99.99(91.67%)	0.000000010	1.576644055 Hartree
45	RY*(10)N2 s(91.01%)p0.06(5.37%)d0.04(3.62%)	0.000004363	3.308874293 Hartree
46	RY*(1)H3 s(100.00%)	0.000507243	0.374460208 Hartree
47	RY*(1)H4 s(100.00%)	0.000512472	0.366299352 Hartree
48	RY*(1)N5 s(1.48%)p65.24(96.60%)d1.30(1.92%)	0.001847110	1.095064709 Hartree
49	RY*(2)N5 s(0.01%)p99.99(94.00%)d99.99(5.99%)	0.001305570	0.544745234 Hartree
50	RY*(3)N5 s(52.24%)p0.65(33.72%)d0.27(14.04%)	0.000305898	1.342509647 Hartree
51	RY*(4)N5 s(19.13%)p3.07(58.77%)d1.16(22.10%)	0.000144797	0.942089771 Hartree
52	RY*(5)N5 s(0.02%)p12.20(0.23%)d99.99(99.75%)	0.000058151	1.419926583 Hartree
53	RY*(6)N5 s(9.89%)p0.16(1.57%)d8.95(88.54%)	0.000038192	1.937948649 Hartree
54	RY*(7)N5 s(3.93%)p0.06(0.24%)d24.37(95.83%)	0.000018152	1.913673275 Hartree
55	RY*(8)N5 s(94.37%)p0.04(3.44%)d0.02(2.18%)	0.000006976	3.474127332 Hartree
56	RY*(9)N5 s(19.07%)p0.31(5.83%)d3.94(75.10%)	0.000008451	1.787058258 Hartree
57	RY*(10)N5 s(0.00%)p1.00(5.79%)d16.28(94.21%)	0.000000009	1.602611549 Hartree
58	RY*(1)H6 s(100.00%)	0.000682893	0.394993409 Hartree
59	RY*(1)H7 s(100.00%)	0.000361383	0.369143915 Hartree
60	RY*(1)O8 s(3.62%)p25.82(93.39%)d0.83(3.00%)	0.001047300	1.013463900 Hartree
61	RY*(2)O8 s(0.12%)p99.99(90.46%)d81.32(9.42%)	0.000763985	0.776616837 Hartree
62	RY*(3)O8 s(2.65%)p31.35(83.00%)d5.42(14.35%)	0.000105516	1.007383567 Hartree
63	RY*(4)O8 s(2.44%)p0.85(2.08%)d39.12(95.48%)	0.000065297	1.487912554 Hartree
64	RY*(5)O8 s(20.13%)p0.58(11.67%)d3.39(68.20%)	0.000031679	1.957190951 Hartree
65	RY*(6)O8 s(79.77%)p0.11(8.66%)d0.14(11.57%)	0.000008378	3.029321038 Hartree
66	RY*(7)O8 s(10.38%)p0.11(1.14%)d8.52(88.48%)	0.000014470	1.991714072 Hartree
67	RY*(8)O8 s(0.13%)p1.62(0.21%)d99.99(99.66%)	0.000016041	1.899402276 Hartree
68	RY*(9)O8 s(80.80%)p0.02(1.82%)d0.22(17.39%)	0.000001859	2.361968880 Hartree
69	RY*(10)O8 s(0.04%)p99.99(8.19%)d99.99(91.77%)	0.000000015	1.667124813 Hartree
70	RY*(1)H9 s(100.00%)	0.000503815	0.443026076 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	1, 2	1.994753714	-1.115271554 Hartree
2	BD(1)C1-N5	3, 4	1.998252399	-0.577628081 Hartree
3	BD(2)C1-N5	5, 6	1.990453704	-1.111883529 Hartree
4	BD(1)C1-O8	7, 8	1.993497814	-1.210262893 Hartree
5	BD(1)N2-H3	9, 10	1.985968860	-0.899653606 Hartree
6	BD(1)N2-H4	11, 12	1.984760612	-0.897772958 Hartree
7	BD(1)N5-H6	13, 14	1.984617149	-0.880992001 Hartree
8	BD(1)N5-H7	15, 16	1.985723897	-0.893391932 Hartree
9	BD(1)O8-H9	17, 18	1.983861025	-0.981236091 Hartree
10	CR(1)C1	19	1.999295537	-10.463803066 Hartree
11	CR(1)N2	20	1.999416510	-14.450131672 Hartree
12	CR(1)N5	21	1.999407898	-14.439132506 Hartree
13	CR(1)O8	22	1.999723868	-19.234102208 Hartree
14	LP(1)N2	23	1.691464335	-0.490125899 Hartree
15	LP(1)O8	24	1.965852147	-0.804991375 Hartree
16	LP(2)O8	25	1.808577348	-0.554730918 Hartree
17	RY*(1)C1	26	0.009472427	0.522532405 Hartree
18	RY*(2)C1	27	0.006089324	1.732926100 Hartree
19	RY*(3)C1	28	0.004043968	0.661165213 Hartree
20	RY*(4)C1	29	0.003002913	1.741907813 Hartree
21	RY*(5)C1	30	0.001788045	2.164090406 Hartree
22	RY*(6)C1	31	0.001029328	2.052374899 Hartree
23	RY*(7)C1	32	0.000453214	2.978124323 Hartree
24	RY*(8)C1	33	0.000094004	0.871413058 Hartree
25	RY*(9)C1	34	0.000004997	0.389102454 Hartree
26	RY*(10)C1	35	0.000004344	2.189079780 Hartree
27	RY*(1)N2	36	0.001431415	1.052396549 Hartree
28	RY*(2)N2	37	0.001047193	0.592093277 Hartree
29	RY*(3)N2	38	0.000159367	0.782607765 Hartree
30	RY*(4)N2	39	0.000168414	1.654344345 Hartree
31	RY*(5)N2	40	0.000053826	1.414450173 Hartree
32	RY*(6)N2	41	0.000033854	1.519876484 Hartree
33	RY*(7)N2	42	0.000012619	2.114586109 Hartree
34	RY*(8)N2	43	0.000019678	1.990147293 Hartree
35	RY*(9)N2	44	0.000000010	1.576644055 Hartree
36	RY*(10)N2	45	0.000004363	3.308874293 Hartree
37	RY*(1)H3	46	0.000507243	0.374460208 Hartree
38	RY*(1)H4	47	0.000512472	0.366299352 Hartree
39	RY*(1)N5	48	0.001847110	1.095064709 Hartree
40	RY*(2)N5	49	0.001305570	0.544745234 Hartree
41	RY*(3)N5	50	0.000305898	1.342509647 Hartree
42	RY*(4)N5	51	0.000144797	0.942089771 Hartree
43	RY*(5)N5	52	0.000058151	1.419926583 Hartree
44	RY*(6)N5	53	0.000038192	1.937948649 Hartree
45	RY*(7)N5	54	0.000018152	1.913673275 Hartree
46	RY*(8)N5	55	0.000006976	3.474127332 Hartree
47	RY*(9)N5	56	0.000008451	1.787058258 Hartree
48	RY*(10)N5	57	0.000000009	1.602611549 Hartree
49	RY*(1)H6	58	0.000682893	0.394993409 Hartree
50	RY*(1)H7	59	0.000361383	0.369143915 Hartree
51	RY*(1)O8	60	0.001047300	1.013463900 Hartree
52	RY*(2)O8	61	0.000763985	0.776616837 Hartree
53	RY*(3)O8	62	0.000105516	1.007383567 Hartree
54	RY*(4)O8	63	0.000065297	1.487912554 Hartree
55	RY*(5)O8	64	0.000031679	1.957190951 Hartree
56	RY*(6)O8	65	0.000008378	3.029321038 Hartree
57	RY*(7)O8	66	0.000014470	1.991714072 Hartree
58	RY*(8)O8	67	0.000016041	1.899402276 Hartree
59	RY*(9)O8	68	0.000001859	2.361968880 Hartree
60	RY*(10)O8	69	0.000000015	1.667124813 Hartree
61	RY*(1)H9	70	0.000503815	0.443026076 Hartree
62	BD*(1)C1-N2		0.035320604	0.268134587 Hartree
63	BD*(1)C1-N5		0.484009720	-0.261763932 Hartree
64	BD*(2)C1-N5		0.026132950	0.286079999 Hartree
65	BD*(1)C1-O8		0.026527488	0.169598505 Hartree
66	BD*(1)N2-H3		0.004426496	0.245351512 Hartree
67	BD*(1)N2-H4		0.006151937	0.247695461 Hartree
68	BD*(1)N5-H6		0.004579236	0.263521974 Hartree
69	BD*(1)N5-H7		0.004346524	0.256399464 Hartree
70	BD*(1)O8-H9		0.005609267	0.197835299 Hartree

Quote

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR

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chem344 (476562)

CPU time

10.6 sec

WebMO Job Summary

121602: CH5ON2(+1) OH protonated, Natural Bond Orbitals - Gaussian

Calculated Quantities