WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH5N2O(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-225.588544793 Hartree
Dipole Moment	6.0193 Debye
Server	batch (55842)
CPU time	23.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.4662204	0.34911553379
b	8.8799035	0.29620169764
c	4.9362706	0.16465626363

Atom	Symbol	Charge
1	N	-0.805931
2	C	0.703222
3	N	-0.703964
4	H	0.393286
5	H	0.425277
6	O	-0.338160
7	H	0.450377
8	H	0.437946
9	H	0.437946

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.36246 Hartree
2	-	2	-14.67484 Hartree
3	-	2	-14.59110 Hartree
4	-	2	-10.56483 Hartree
5	-	2	-1.29624 Hartree
6	-	2	-1.20040 Hartree
7	-	2	-1.14360 Hartree
8	-	2	-0.85411 Hartree
9	-	2	-0.80063 Hartree
10	-	2	-0.79943 Hartree
11	-	2	-0.78600 Hartree
12	-	2	-0.70942 Hartree
13	-	2	-0.65018 Hartree
14	-	2	-0.63808 Hartree
15	-	2	-0.51333 Hartree
16	-	2	-0.49972 Hartree
17	-	0	-0.19440 Hartree
18	-	0	-0.18135 Hartree
19	-	0	-0.13146 Hartree
20	-	0	-0.10339 Hartree
21	-	0	-0.10023 Hartree
22	-	0	-0.09994 Hartree
23	-	0	-0.03012 Hartree
24	-	0	0.07199 Hartree
25	-	0	0.16599 Hartree
26	-	0	0.30155 Hartree
27	-	0	0.32340 Hartree
28	-	0	0.39691 Hartree
29	-	0	0.43027 Hartree
30	-	0	0.47238 Hartree
31	-	0	0.47671 Hartree
32	-	0	0.48402 Hartree
33	-	0	0.53772 Hartree
34	-	0	0.56436 Hartree
35	-	0	0.60002 Hartree
36	-	0	0.60880 Hartree
37	-	0	0.64195 Hartree
38	-	0	0.66445 Hartree
39	-	0	0.66578 Hartree
40	-	0	0.73600 Hartree
41	-	0	0.82115 Hartree
42	-	0	0.85587 Hartree
43	-	0	1.01144 Hartree
44	-	0	1.07625 Hartree
45	-	0	1.13245 Hartree
46	-	0	1.16951 Hartree
47	-	0	1.17883 Hartree
48	-	0	1.40773 Hartree
49	-	0	1.43293 Hartree
50	-	0	1.47068 Hartree
51	-	0	1.54178 Hartree
52	-	0	1.55321 Hartree
53	-	0	1.66319 Hartree
54	-	0	1.71214 Hartree
55	-	0	1.76647 Hartree
56	-	0	1.91825 Hartree
57	-	0	1.98315 Hartree
58	-	0	1.99842 Hartree
59	-	0	2.08975 Hartree
60	-	0	2.14476 Hartree
61	-	0	2.20757 Hartree
62	-	0	2.39220 Hartree
63	-	0	2.47005 Hartree
64	-	0	2.61847 Hartree
65	-	0	2.73714 Hartree
66	-	0	2.84623 Hartree
67	-	0	3.49933 Hartree
68	-	0	3.59817 Hartree
69	-	0	3.84488 Hartree
70	-	0	4.14464 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.89000
2	C	0.82834
3	N	-0.84351
4	H	0.44912
5	H	0.47908
6	O	-0.48117
7	H	0.49624
8	H	0.48095
9	H	0.48095

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999717	-14.674763817 Hartree
2	N1 Val(2s)	1.453713011	-0.832552198 Hartree
3	N1 Ryd(3s)	0.001042431	1.229078170 Hartree
4	N1 Ryd(4s)	0.000013148	3.463014697 Hartree
5	N1 Val(2p)	1.495993439	-0.549693128 Hartree
6	N1 Ryd(3p)	0.001552346	0.577353352 Hartree
7	N1 Val(2p)	1.447210707	-0.536732792 Hartree
8	N1 Ryd(3p)	0.001627594	0.539932768 Hartree
9	N1 Val(2p)	1.483831898	-0.546020680 Hartree
10	N1 Ryd(3p)	0.000165631	0.565027608 Hartree
11	N1 Ryd(3d)	0.000519492	1.688808376 Hartree
12	N1 Ryd(3d)	0.000327458	1.474183983 Hartree
13	N1 Ryd(3d)	0.001736886	1.841242892 Hartree
14	N1 Ryd(3d)	0.001294184	1.854946872 Hartree
15	N1 Ryd(3d)	0.000968007	1.838860926 Hartree
16	C2 Cor(1s)	1.999997031	-10.564807681 Hartree
17	C2 Val(2s)	0.733258102	-0.326101948 Hartree
18	C2 Ryd(3s)	0.002900336	1.570580515 Hartree
19	C2 Ryd(4s)	0.000231214	2.476635446 Hartree
20	C2 Val(2p)	0.815192885	-0.183460803 Hartree
21	C2 Ryd(3p)	0.013077270	0.426874780 Hartree
22	C2 Val(2p)	0.729201856	-0.230867744 Hartree
23	C2 Ryd(3p)	0.012193542	0.500336938 Hartree
24	C2 Val(2p)	0.852754645	-0.359846653 Hartree
25	C2 Ryd(3p)	0.001943240	0.350185879 Hartree
26	C2 Ryd(3d)	0.001828112	2.239707903 Hartree
27	C2 Ryd(3d)	0.003165956	1.865167676 Hartree
28	C2 Ryd(3d)	0.001118127	1.763421996 Hartree
29	C2 Ryd(3d)	0.004312540	2.308352040 Hartree
30	C2 Ryd(3d)	0.000484582	2.055816827 Hartree
31	N3 Cor(1s)	1.999999769	-14.591059847 Hartree
32	N3 Val(2s)	1.343963899	-0.693026085 Hartree
33	N3 Ryd(3s)	0.000727024	1.160466034 Hartree
34	N3 Ryd(4s)	0.000047513	3.556911208 Hartree
35	N3 Val(2p)	1.331049212	-0.442433112 Hartree
36	N3 Ryd(3p)	0.002285327	0.640616905 Hartree
37	N3 Val(2p)	1.461979454	-0.464108360 Hartree
38	N3 Ryd(3p)	0.001046672	0.997412391 Hartree
39	N3 Val(2p)	1.694851082	-0.478485644 Hartree
40	N3 Ryd(3p)	0.002550983	0.512998331 Hartree
41	N3 Ryd(3d)	0.000901778	2.071615450 Hartree
42	N3 Ryd(3d)	0.000800363	1.629595798 Hartree
43	N3 Ryd(3d)	0.000033378	1.414231130 Hartree
44	N3 Ryd(3d)	0.001612161	2.079540909 Hartree
45	N3 Ryd(3d)	0.001662619	1.913425339 Hartree
46	H4 Val(1s)	0.550328610	-0.060055885 Hartree
47	H4 Ryd(2s)	0.000552643	0.364318100 Hartree
48	H5 Val(1s)	0.520333050	-0.026663354 Hartree
49	H5 Ryd(2s)	0.000586072	0.400928435 Hartree
50	O6 Cor(1s)	1.999998677	-19.362219115 Hartree
51	O6 Val(2s)	1.697459988	-0.871795536 Hartree
52	O6 Ryd(3s)	0.000528404	1.793657786 Hartree
53	O6 Ryd(4s)	0.000046305	3.538573461 Hartree
54	O6 Val(2p)	1.677224777	-0.478079236 Hartree
55	O6 Ryd(3p)	0.000744365	1.030107938 Hartree
56	O6 Val(2p)	1.644454943	-0.479372508 Hartree
57	O6 Ryd(3p)	0.000735890	1.006692926 Hartree
58	O6 Val(2p)	1.442264374	-0.452959703 Hartree
59	O6 Ryd(3p)	0.000997316	0.825176634 Hartree
60	O6 Ryd(3d)	0.004942980	2.221712403 Hartree
61	O6 Ryd(3d)	0.001944398	1.690670832 Hartree
62	O6 Ryd(3d)	0.003222339	1.707583252 Hartree
63	O6 Ryd(3d)	0.005090192	1.930670194 Hartree
64	O6 Ryd(3d)	0.001514665	1.834561802 Hartree
65	H7 Val(1s)	0.502574839	-0.087924176 Hartree
66	H7 Ryd(2s)	0.001189572	0.370150960 Hartree
67	H8 Val(1s)	0.518490365	-0.104447918 Hartree
68	H8 Ryd(2s)	0.000559125	0.342221475 Hartree
69	H9 Val(1s)	0.518490365	-0.104447918 Hartree
70	H9 Ryd(2s)	0.000559125	0.342221475 Hartree

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999717	-14.674763817 Hartree
2	CR(1)C2 s(100.00%)	1.999997031	-10.564807681 Hartree
3	CR(1)N3 s(100.00%)	1.999999769	-14.591059847 Hartree
4	CR(1)O6 s(100.00%)	1.999998677	-19.362219115 Hartree
5	LP(1)N3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.696598634	-0.479309276 Hartree
6	LP(1)O6 s(58.60%)p0.71(41.34%)d0.00(0.06%)	1.973806669	-0.752049277 Hartree
7	LP(2)O6 s(0.10%)p99.99(99.61%)d2.88(0.29%)	1.750546763	-0.466049148 Hartree
8	BD(1)N1(C2) 1s(25.90%)p2.86(74.07%)d0.00(0.03%)	1.434777415	-0.602139203 Hartree
9	BD(1)C2(N1) 2s(22.75%)p3.39(77.08%)d0.01(0.17%)	0.763724898	-0.342682092 Hartree
10	BD(1)N1(H7) 1s(24.21%)p3.13(75.70%)d0.00(0.08%)	1.494812863	-0.615526125 Hartree
11	BD(1)H7(N1) 7s(100.00%)	0.502572203	-0.086447466 Hartree
12	BD(1)N1(H8) 1s(24.92%)p3.01(74.99%)d0.00(0.09%)	1.478613275	-0.618960775 Hartree
13	BD(1)H8(N1) 8s(100.00%)	0.518488750	-0.103319440 Hartree
14	BD(1)N1(H9) 1s(24.92%)p3.01(74.99%)d0.00(0.09%)	1.478613275	-0.618960775 Hartree
15	BD(1)H9(N1) 9s(100.00%)	0.518488750	-0.103319440 Hartree
16	BD(1)C2(N3) 2s(39.26%)p1.54(60.63%)d0.00(0.11%)	0.816539721	-0.233133402 Hartree
17	BD(1)N3(C2) 3s(37.76%)p1.64(62.12%)d0.00(0.12%)	1.233023559	-0.491466310 Hartree
18	BD(1)C2(O6) 2s(37.83%)p1.64(62.03%)d0.00(0.14%)	0.700372773	-0.127080826 Hartree
19	BD(1)O6(C2) 6s(41.28%)p1.41(58.33%)d0.01(0.39%)	1.306930645	-0.609497930 Hartree
20	BD(2)C2(O6) 2s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.852569510	-0.356213648 Hartree
21	BD(2)O6(C2) 6s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.447360535	-0.453918724 Hartree
22	BD(1)N3(H4) 3s(31.58%)p2.16(68.34%)d0.00(0.09%)	1.444854722	-0.550931196 Hartree
23	BD(1)H4(N3) 4s(100.00%)	0.550325745	-0.058599436 Hartree
24	BD(1)N3(H5) 3s(30.51%)p2.28(69.41%)d0.00(0.08%)	1.465177965	-0.544793326 Hartree
25	BD(1)H5(N3) 5s(100.00%)	0.520329811	-0.025027597 Hartree
26	RY(1)N1 s(28.96%)p2.34(67.71%)d0.11(3.33%)	0.002137665	0.768020304 Hartree
27	RY(2)N1 s(2.44%)p29.70(72.33%)d10.36(25.24%)	0.000675454	0.895834774 Hartree
28	RY(3)N1 s(0.00%)p1.00(0.97%)d99.99(99.03%)	0.000250614	1.663173809 Hartree
29	RY(4)N1 s(14.48%)p2.02(29.26%)d3.89(56.26%)	0.000048080	1.455772957 Hartree
30	RY(5)N1 s(0.00%)p1.00(17.39%)d4.75(82.61%)	0.000038422	1.350105285 Hartree
31	RY(6)N1 s(64.60%)p0.33(21.37%)d0.22(14.04%)	0.000018257	1.907962845 Hartree
32	RY(7)N1 s(12.35%)p0.38(4.72%)d6.71(82.93%)	0.000010154	1.760608731 Hartree
33	RY(8)N1 s(69.59%)p0.05(3.70%)d0.38(26.71%)	0.000000006	2.592538577 Hartree
34	RY(9)N1 s(0.00%)p1.00(81.76%)d0.22(18.24%)	0.000000000	0.862073089 Hartree
35	RY(10)N1 s(7.62%)p0.14(1.05%)d11.98(91.32%)	0.000000752	1.806947351 Hartree
36	RY(1)C2 s(8.46%)p10.43(88.28%)d0.38(3.25%)	0.018988967	0.536448548 Hartree
37	RY(2)C2 s(4.28%)p12.69(54.26%)d9.69(41.46%)	0.010043690	1.250517768 Hartree
38	RY(3)C2 s(0.00%)p1.00(2.15%)d45.49(97.85%)	0.005138471	1.928870281 Hartree
39	RY(4)C2 s(0.35%)p99.99(38.95%)d99.99(60.69%)	0.001961854	1.623401216 Hartree
40	RY(5)C2 s(0.00%)p1.00(85.47%)d0.17(14.53%)	0.001273987	0.539857993 Hartree
41	RY(6)C2 s(23.86%)p0.20(4.81%)d2.99(71.33%)	0.000807674	2.092312555 Hartree
42	RY(7)C2 s(98.62%)p0.00(0.39%)d0.01(0.98%)	0.000187579	2.162654792 Hartree
43	RY(8)C2 s(63.30%)p0.20(12.82%)d0.38(23.88%)	0.000052864	1.660057728 Hartree
44	RY(9)C2 s(0.00%)p1.00(12.64%)d6.91(87.36%)	0.000000000	1.506414272 Hartree
45	RY(10)C2 s(1.30%)p0.56(0.73%)d75.40(97.97%)	0.000000417	2.215377665 Hartree
46	RY(1)N3 s(0.00%)p1.00(95.17%)d0.05(4.83%)	0.001625581	0.534978653 Hartree
47	RY(2)N3 s(20.20%)p3.59(72.47%)d0.36(7.32%)	0.001242914	1.155354983 Hartree
48	RY(3)N3 s(54.44%)p0.50(27.08%)d0.34(18.49%)	0.000847141	1.435320717 Hartree
49	RY(4)N3 s(21.05%)p3.51(73.97%)d0.24(4.98%)	0.000087590	0.818012672 Hartree
50	RY(5)N3 s(4.36%)p3.43(14.95%)d18.51(80.69%)	0.000031166	1.828259767 Hartree
51	RY(6)N3 s(0.00%)p1.00(2.67%)d36.41(97.33%)	0.000011591	1.591129406 Hartree
52	RY(7)N3 s(75.67%)p0.11(8.22%)d0.21(16.11%)	0.000005545	3.086067742 Hartree
53	RY(8)N3 s(18.78%)p0.03(0.51%)d4.30(80.70%)	0.000005035	2.022495299 Hartree
54	RY(9)N3 s(0.00%)p1.00(2.20%)d44.47(97.80%)	0.000000000	1.431540833 Hartree
55	RY(10)N3 s(5.64%)p0.52(2.94%)d16.21(91.42%)	0.000000023	2.062100333 Hartree
56	RY(1)H4 s(100.00%)	0.000555508	0.362861651 Hartree
57	RY(1)H5 s(100.00%)	0.000589311	0.399292678 Hartree
58	RY(1)O6 s(0.34%)p99.99(98.53%)d3.38(1.13%)	0.001112404	1.025366087 Hartree
59	RY(2)O6 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.001063274	0.826254772 Hartree
60	RY(3)O6 s(46.59%)p1.04(48.33%)d0.11(5.08%)	0.000242317	1.788149599 Hartree
61	RY(4)O6 s(55.40%)p0.67(37.12%)d0.14(7.48%)	0.000078566	1.469192487 Hartree
62	RY(5)O6 s(9.14%)p0.82(7.49%)d9.12(83.36%)	0.000015807	1.931890172 Hartree
63	RY(6)O6 s(23.65%)p0.10(2.39%)d3.13(73.96%)	0.000007811	2.449372971 Hartree
64	RY(7)O6 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000004618	1.788711070 Hartree
65	RY(8)O6 s(38.50%)p0.10(3.74%)d1.50(57.76%)	0.000001520	2.606281490 Hartree
66	RY(9)O6 s(0.00%)p1.00(1.25%)d79.02(98.75%)	0.000000000	1.609423897 Hartree
67	RY(10)O6 s(26.41%)p0.12(3.11%)d2.67(70.48%)	0.000000008	2.084072779 Hartree
68	RY(1)H7 s(100.00%)	0.001192207	0.368674250 Hartree
69	RY(1)H8 s(100.00%)	0.000560740	0.341092997 Hartree
70	RY(1)H9 s(100.00%)	0.000560740	0.341092997 Hartree

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	294	1.999999717	-14.674763817 Hartree
2	CR(1)C2	295	1.999997031	-10.564807681 Hartree
3	CR(1)N3	296	1.999999769	-14.591059847 Hartree
4	CR(1)O6	297	1.999998677	-19.362219115 Hartree
5	LP(1)N3	298	1.696598634	-0.479309276 Hartree
6	LP(1)O6	299	1.973806669	-0.752049277 Hartree
7	LP(2)O6	300	1.750546763	-0.466049148 Hartree
8	BD(1)N1-C2	301, 302	1.991109162	-0.868098662 Hartree
9	BD(1)N1-H7	303, 304	1.994324599	-0.885699814 Hartree
10	BD(1)N1-H8	305, 306	1.992703369	-0.898100251 Hartree
11	BD(1)N1-H9	307, 308	1.992703369	-0.898100251 Hartree
12	BD(1)C2-N3	309, 310	1.994141655	-1.001716785 Hartree
13	BD(1)C2-O6	311, 312	1.995942409	-1.162717170 Hartree
14	BD(2)C2-O6	313, 314	1.993460388	-0.604127092 Hartree
15	BD(1)N3-H4	315, 316	1.987872673	-0.856948331 Hartree
16	BD(1)N3-H5	317, 318	1.979522877	-0.835108904 Hartree
17	BD*(1)N1-C2		0.207393152	-0.076722633 Hartree
18	BD*(1)N1-H7		0.003060467	0.183726223 Hartree
19	BD*(1)N1-H8		0.004398656	0.175820036 Hartree
20	BD*(1)N1-H9		0.004398656	0.175820036 Hartree
21	BD*(1)C2-N3		0.055421626	0.277117072 Hartree
22	BD*(1)C2-O6		0.011361009	0.426138415 Hartree
23	BD*(2)C2-O6		0.306469657	-0.206005280 Hartree
24	BD*(1)N3-H4		0.007307794	0.247417700 Hartree
25	BD*(1)N3-H5		0.005984899	0.265287980 Hartree
26	RY(1)N1	319	0.002137665	0.768020304 Hartree
27	RY(2)N1	320	0.000675454	0.895834774 Hartree
28	RY(3)N1	321	0.000250614	1.663173809 Hartree
29	RY(4)N1	322	0.000048080	1.455772957 Hartree
30	RY(5)N1	323	0.000038422	1.350105285 Hartree
31	RY(6)N1	324	0.000018257	1.907962845 Hartree
32	RY(7)N1	325	0.000010154	1.760608731 Hartree
33	RY(8)N1	326	0.000000006	2.592538577 Hartree
34	RY(9)N1	327	0.000000000	0.862073089 Hartree
35	RY(10)N1	328	0.000000752	1.806947351 Hartree
36	RY(1)C2	329	0.018988967	0.536448548 Hartree
37	RY(2)C2	330	0.010043690	1.250517768 Hartree
38	RY(3)C2	331	0.005138471	1.928870281 Hartree
39	RY(4)C2	332	0.001961854	1.623401216 Hartree
40	RY(5)C2	333	0.001273987	0.539857993 Hartree
41	RY(6)C2	334	0.000807674	2.092312555 Hartree
42	RY(7)C2	335	0.000187579	2.162654792 Hartree
43	RY(8)C2	336	0.000052864	1.660057728 Hartree
44	RY(9)C2	337	0.000000000	1.506414272 Hartree
45	RY(10)C2	338	0.000000417	2.215377665 Hartree
46	RY(1)N3	339	0.001625581	0.534978653 Hartree
47	RY(2)N3	340	0.001242914	1.155354983 Hartree
48	RY(3)N3	341	0.000847141	1.435320717 Hartree
49	RY(4)N3	342	0.000087590	0.818012672 Hartree
50	RY(5)N3	343	0.000031166	1.828259767 Hartree
51	RY(6)N3	344	0.000011591	1.591129406 Hartree
52	RY(7)N3	345	0.000005545	3.086067742 Hartree
53	RY(8)N3	346	0.000005035	2.022495299 Hartree
54	RY(9)N3	347	0.000000000	1.431540833 Hartree
55	RY(10)N3	348	0.000000023	2.062100333 Hartree
56	RY(1)H4	349	0.000555508	0.362861651 Hartree
57	RY(1)H5	350	0.000589311	0.399292678 Hartree
58	RY(1)O6	351	0.001112404	1.025366087 Hartree
59	RY(2)O6	352	0.001063274	0.826254772 Hartree
60	RY(3)O6	353	0.000242317	1.788149599 Hartree
61	RY(4)O6	354	0.000078566	1.469192487 Hartree
62	RY(5)O6	355	0.000015807	1.931890172 Hartree
63	RY(6)O6	356	0.000007811	2.449372971 Hartree
64	RY(7)O6	357	0.000004618	1.788711070 Hartree
65	RY(8)O6	358	0.000001520	2.606281490 Hartree
66	RY(9)O6	359	0.000000000	1.609423897 Hartree
67	RY(10)O6	360	0.000000008	2.084072779 Hartree
68	RY(1)H7	361	0.001192207	0.368674250 Hartree
69	RY(1)H8	362	0.000560740	0.341092997 Hartree
70	RY(1)H9	363	0.000560740	0.341092997 Hartree

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET