WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH4N2O
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-225.260450773 Hartree
Dipole Moment	3.4921 Debye
Server	batch (55837)
CPU time	23.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.657480
2	N	-0.743315
3	H	0.324772
4	H	0.339920
5	N	-0.743315
6	H	0.339920
7	H	0.324772
8	O	-0.500235

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.10274 Hartree
2	-	2	-14.34912 Hartree
3	-	2	-14.34911 Hartree
4	-	2	-10.30864 Hartree
5	-	2	-1.03624 Hartree
6	-	2	-0.91471 Hartree
7	-	2	-0.87608 Hartree
8	-	2	-0.60508 Hartree
9	-	2	-0.54149 Hartree
10	-	2	-0.53046 Hartree
11	-	2	-0.46034 Hartree
12	-	2	-0.41575 Hartree
13	-	2	-0.40623 Hartree
14	-	2	-0.27459 Hartree
15	-	2	-0.27338 Hartree
16	-	2	-0.25007 Hartree
17	-	0	0.05149 Hartree
18	-	0	0.06277 Hartree
19	-	0	0.12164 Hartree
20	-	0	0.12738 Hartree
21	-	0	0.14955 Hartree
22	-	0	0.25445 Hartree
23	-	0	0.33414 Hartree
24	-	0	0.38608 Hartree
25	-	0	0.56491 Hartree
26	-	0	0.59859 Hartree
27	-	0	0.60885 Hartree
28	-	0	0.65165 Hartree
29	-	0	0.68848 Hartree
30	-	0	0.69607 Hartree
31	-	0	0.73535 Hartree
32	-	0	0.81411 Hartree
33	-	0	0.81590 Hartree
34	-	0	0.87793 Hartree
35	-	0	0.88295 Hartree
36	-	0	0.89333 Hartree
37	-	0	0.91752 Hartree
38	-	0	1.00137 Hartree
39	-	0	1.04644 Hartree
40	-	0	1.05386 Hartree
41	-	0	1.09152 Hartree
42	-	0	1.20950 Hartree
43	-	0	1.34807 Hartree
44	-	0	1.40831 Hartree
45	-	0	1.41536 Hartree
46	-	0	1.60653 Hartree
47	-	0	1.73683 Hartree
48	-	0	1.77713 Hartree
49	-	0	1.80763 Hartree
50	-	0	1.84442 Hartree
51	-	0	1.85837 Hartree
52	-	0	1.97830 Hartree
53	-	0	2.02323 Hartree
54	-	0	2.19745 Hartree
55	-	0	2.20474 Hartree
56	-	0	2.24151 Hartree
57	-	0	2.33908 Hartree
58	-	0	2.51153 Hartree
59	-	0	2.53847 Hartree
60	-	0	2.57335 Hartree
61	-	0	2.67726 Hartree
62	-	0	2.86835 Hartree
63	-	0	2.98825 Hartree
64	-	0	3.06840 Hartree
65	-	0	3.77036 Hartree
66	-	0	3.82029 Hartree
67	-	0	4.04594 Hartree
68	-	0	4.33137 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.80826
2	N	-0.90060
3	H	0.40068
4	H	0.41695
5	N	-0.90060
6	H	0.41695
7	H	0.40068
8	O	-0.64231

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997869	-10.308615205 Hartree
2	C1 Val(2s)	0.734477989	-0.061788966 Hartree
3	C1 Ryd(3s)	0.002105178	2.070276892 Hartree
4	C1 Ryd(4s)	0.000251818	2.378287303 Hartree
5	C1 Val(2p)	0.815306386	-0.107447438 Hartree
6	C1 Ryd(3p)	0.002411980	0.583626828 Hartree
7	C1 Val(2p)	0.832709174	0.009844366 Hartree
8	C1 Ryd(3p)	0.008275626	0.667884828 Hartree
9	C1 Val(2p)	0.766715251	0.069389952 Hartree
10	C1 Ryd(3p)	0.018025802	0.691576295 Hartree
11	C1 Ryd(3d)	0.001668638	1.956635534 Hartree
12	C1 Ryd(3d)	0.003104147	2.148772059 Hartree
13	C1 Ryd(3d)	0.004521471	2.585167815 Hartree
14	C1 Ryd(3d)	0.000653838	2.296166877 Hartree
15	C1 Ryd(3d)	0.001519193	2.498552659 Hartree
16	N2 Cor(1s)	1.999999393	-14.349078758 Hartree
17	N2 Val(2s)	1.391833517	-0.471125490 Hartree
18	N2 Ryd(3s)	0.000728484	1.435507478 Hartree
19	N2 Ryd(4s)	0.000039969	3.742741221 Hartree
20	N2 Val(2p)	1.742178345	-0.247045411 Hartree
21	N2 Ryd(3p)	0.002734548	0.770424416 Hartree
22	N2 Val(2p)	1.351096341	-0.208435670 Hartree
23	N2 Ryd(3p)	0.001807000	0.859874269 Hartree
24	N2 Val(2p)	1.402562799	-0.212927145 Hartree
25	N2 Ryd(3p)	0.001612590	0.979266507 Hartree
26	N2 Ryd(3d)	0.000994616	1.841928449 Hartree
27	N2 Ryd(3d)	0.001811561	2.043609036 Hartree
28	N2 Ryd(3d)	0.001295231	2.307378414 Hartree
29	N2 Ryd(3d)	0.001383338	2.129996811 Hartree
30	N2 Ryd(3d)	0.000527203	1.994395400 Hartree
31	H3 Val(1s)	0.597870211	0.128558541 Hartree
32	H3 Ryd(2s)	0.001454272	0.586578992 Hartree
33	H4 Val(1s)	0.581151044	0.149696856 Hartree
34	H4 Ryd(2s)	0.001894604	0.601759294 Hartree
35	N5 Cor(1s)	1.999999393	-14.349078758 Hartree
36	N5 Val(2s)	1.391833517	-0.471125490 Hartree
37	N5 Ryd(3s)	0.000728484	1.435507478 Hartree
38	N5 Ryd(4s)	0.000039969	3.742741221 Hartree
39	N5 Val(2p)	1.742178345	-0.247045411 Hartree
40	N5 Ryd(3p)	0.002734548	0.770424416 Hartree
41	N5 Val(2p)	1.351096341	-0.208435670 Hartree
42	N5 Ryd(3p)	0.001807000	0.859874269 Hartree
43	N5 Val(2p)	1.402562799	-0.212927145 Hartree
44	N5 Ryd(3p)	0.001612590	0.979266507 Hartree
45	N5 Ryd(3d)	0.000994616	1.841928449 Hartree
46	N5 Ryd(3d)	0.001811561	2.043609036 Hartree
47	N5 Ryd(3d)	0.001295231	2.307378414 Hartree
48	N5 Ryd(3d)	0.001383338	2.129996811 Hartree
49	N5 Ryd(3d)	0.000527203	1.994395400 Hartree
50	H6 Val(1s)	0.581151044	0.149696856 Hartree
51	H6 Ryd(2s)	0.001894604	0.601759294 Hartree
52	H7 Val(1s)	0.597870211	0.128558541 Hartree
53	H7 Ryd(2s)	0.001454272	0.586578992 Hartree
54	O8 Cor(1s)	1.999998985	-19.102584547 Hartree
55	O8 Val(2s)	1.703766933	-0.635145096 Hartree
56	O8 Ryd(3s)	0.000382064	1.928169010 Hartree
57	O8 Ryd(4s)	0.000048646	3.633882644 Hartree
58	O8 Val(2p)	1.514095406	-0.214904390 Hartree
59	O8 Ryd(3p)	0.000739936	1.051846954 Hartree
60	O8 Val(2p)	1.840590924	-0.223742334 Hartree
61	O8 Ryd(3p)	0.001156522	1.189461922 Hartree
62	O8 Val(2p)	1.567625137	-0.247247721 Hartree
63	O8 Ryd(3p)	0.000297881	1.334384896 Hartree
64	O8 Ryd(3d)	0.000038753	1.847077009 Hartree
65	O8 Ryd(3d)	0.004187456	2.032084417 Hartree
66	O8 Ryd(3d)	0.003944549	2.169428115 Hartree
67	O8 Ryd(3d)	0.000006443	1.873090348 Hartree
68	O8 Ryd(3d)	0.005425871	2.642034779 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997869	-10.308615205 Hartree
2	CR(1)N2 s(100.00%)	1.999999393	-14.349078758 Hartree
3	CR(1)N5 s(100.00%)	1.999999393	-14.349078758 Hartree
4	CR(1)O8 s(100.00%)	1.999998985	-19.102584547 Hartree
5	LP(1)N2 s(11.36%)p7.80(88.57%)d0.01(0.07%)	1.832207278	-0.283897744 Hartree
6	LP(1)N5 s(11.36%)p7.80(88.57%)d0.01(0.07%)	1.832207278	-0.283897744 Hartree
7	LP(1)O8 s(59.76%)p0.67(40.19%)d0.00(0.05%)	1.975709071	-0.522707889 Hartree
8	LP(2)O8 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.848041550	-0.225980647 Hartree
9	BD(1)C1(N2) 1s(32.52%)p2.07(67.36%)d0.00(0.12%)	0.813772493	-0.019265478 Hartree
10	BD(1)N2(C1) 2s(35.28%)p1.83(64.62%)d0.00(0.10%)	1.255572125	-0.262233404 Hartree
11	BD(1)C1(N5) 1s(32.52%)p2.07(67.36%)d0.00(0.12%)	0.813772493	-0.019265478 Hartree
12	BD(1)N5(C1) 5s(35.28%)p1.83(64.62%)d0.00(0.10%)	1.255572125	-0.262233404 Hartree
13	BD(1)C1(O8) 1s(34.84%)p1.87(65.02%)d0.00(0.14%)	0.709536144	0.092418972 Hartree
14	BD(1)O8(C1) 8s(40.21%)p1.48(59.44%)d0.01(0.34%)	1.301619697	-0.354825263 Hartree
15	BD(2)C1(O8) 1s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.815190070	-0.104885917 Hartree
16	BD(2)O8(C1) 8s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.514850988	-0.215340351 Hartree
17	BD(1)N2(H3) 2s(26.54%)p2.76(73.35%)d0.00(0.11%)	1.397177848	-0.293778185 Hartree
18	BD(1)H3(N2) 3s(100.00%)	0.597862171	0.130934865 Hartree
19	BD(1)N2(H4) 2s(26.71%)p2.74(73.18%)d0.00(0.11%)	1.412520226	-0.291456074 Hartree
20	BD(1)H4(N2) 4s(100.00%)	0.581143590	0.152058465 Hartree
21	BD(1)N5(H6) 5s(26.71%)p2.74(73.18%)d0.00(0.11%)	1.412520226	-0.291456074 Hartree
22	BD(1)H6(N5) 6s(100.00%)	0.581143590	0.152058465 Hartree
23	BD(1)N5(H7) 5s(26.54%)p2.76(73.35%)d0.00(0.11%)	1.397177848	-0.293778185 Hartree
24	BD(1)H7(N5) 7s(100.00%)	0.597862171	0.130934865 Hartree
25	RY(1)C1 s(8.94%)p10.13(90.55%)d0.06(0.50%)	0.017924653	0.740528479 Hartree
26	RY(2)C1 s(0.00%)p1.00(71.19%)d0.40(28.81%)	0.011819310	1.199274555 Hartree
27	RY(3)C1 s(0.00%)p1.00(4.27%)d22.44(95.73%)	0.004425055	2.104115194 Hartree
28	RY(4)C1 s(0.00%)p1.00(39.75%)d1.52(60.25%)	0.001976694	1.800067230 Hartree
29	RY(5)C1 s(11.05%)p0.05(0.53%)d8.01(88.43%)	0.001949768	1.958355301 Hartree
30	RY(6)C1 s(10.25%)p0.04(0.43%)d8.71(89.32%)	0.000948891	2.410708819 Hartree
31	RY(7)C1 s(95.21%)p0.02(1.63%)d0.03(3.16%)	0.000307269	3.381375284 Hartree
32	RY(8)C1 s(0.00%)p1.00(85.27%)d0.17(14.73%)	0.000122996	0.866945609 Hartree
33	RY(9)C1 s(2.87%)p0.24(0.68%)d33.59(96.45%)	0.000000430	2.354337200 Hartree
34	RY(10)C1 s(71.81%)p0.09(6.24%)d0.31(21.95%)	0.000000223	1.022235235 Hartree
35	RY(1)N2 s(23.09%)p3.12(72.06%)d0.21(4.85%)	0.001528948	1.025400159 Hartree
36	RY(2)N2 s(18.36%)p3.90(71.64%)d0.54(10.00%)	0.000841193	1.071824220 Hartree
37	RY(3)N2 s(19.89%)p2.40(47.65%)d1.63(32.46%)	0.000608707	1.525948133 Hartree
38	RY(4)N2 s(17.09%)p2.46(42.05%)d2.39(40.87%)	0.000088727	1.222403706 Hartree
39	RY(5)N2 s(25.26%)p0.34(8.47%)d2.62(66.27%)	0.000033844	2.103054892 Hartree
40	RY(6)N2 s(3.48%)p6.18(21.49%)d21.58(75.04%)	0.000015206	2.017650432 Hartree
41	RY(7)N2 s(10.13%)p1.50(15.17%)d7.37(74.70%)	0.000010947	1.972648281 Hartree
42	RY(8)N2 s(66.94%)p0.07(4.55%)d0.43(28.51%)	0.000000005	3.144130771 Hartree
43	RY(9)N2 s(3.45%)p1.28(4.42%)d26.69(92.13%)	0.000000058	2.035388228 Hartree
44	RY(10)N2 s(12.43%)p1.03(12.78%)d6.02(74.79%)	0.000000431	1.978504870 Hartree
45	RY(1)H3 s(100.00%)	0.001462311	0.584202667 Hartree
46	RY(1)H4 s(100.00%)	0.001902059	0.599397685 Hartree
47	RY(1)N5 s(23.09%)p3.12(72.06%)d0.21(4.85%)	0.001528948	1.025400159 Hartree
48	RY(2)N5 s(18.36%)p3.90(71.64%)d0.54(10.00%)	0.000841193	1.071824220 Hartree
49	RY(3)N5 s(19.89%)p2.40(47.65%)d1.63(32.46%)	0.000608707	1.525948133 Hartree
50	RY(4)N5 s(17.09%)p2.46(42.05%)d2.39(40.87%)	0.000088727	1.222403706 Hartree
51	RY(5)N5 s(25.26%)p0.34(8.47%)d2.62(66.27%)	0.000033844	2.103054893 Hartree
52	RY(6)N5 s(3.48%)p6.18(21.49%)d21.58(75.04%)	0.000015206	2.017650432 Hartree
53	RY(7)N5 s(10.13%)p1.50(15.17%)d7.37(74.70%)	0.000010947	1.972648282 Hartree
54	RY(8)N5 s(66.94%)p0.07(4.55%)d0.43(28.51%)	0.000000005	3.144130769 Hartree
55	RY(9)N5 s(3.45%)p1.28(4.42%)d26.69(92.13%)	0.000000058	2.035388223 Hartree
56	RY(10)N5 s(12.43%)p1.03(12.78%)d6.02(74.79%)	0.000000431	1.978504875 Hartree
57	RY(1)H6 s(100.00%)	0.001902059	0.599397685 Hartree
58	RY(1)H7 s(100.00%)	0.001462311	0.584202667 Hartree
59	RY(1)O8 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.001218163	1.153439787 Hartree
60	RY(2)O8 s(0.00%)p1.00(98.01%)d0.02(1.99%)	0.000585983	1.103812463 Hartree
61	RY(3)O8 s(21.32%)p3.40(72.55%)d0.29(6.13%)	0.000134481	1.626986393 Hartree
62	RY(4)O8 s(76.53%)p0.15(11.39%)d0.16(12.08%)	0.000078558	2.282515252 Hartree
63	RY(5)O8 s(5.46%)p0.80(4.38%)d16.52(90.16%)	0.000040439	1.893475406 Hartree
64	RY(6)O8 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000016374	2.137181491 Hartree
65	RY(7)O8 s(62.68%)p0.11(7.09%)d0.48(30.23%)	0.000009469	2.307219517 Hartree
66	RY(8)O8 s(0.00%)p1.00(1.54%)d63.82(98.46%)	0.000001735	2.051061942 Hartree
67	RY(9)O8 s(11.05%)p0.03(0.31%)d8.02(88.64%)	0.000000013	1.956926723 Hartree
68	RY(10)O8 s(22.99%)p0.20(4.63%)d3.15(72.38%)	0.000000001	3.186655728 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	156	1.999997869	-10.308615205 Hartree
2	CR(1)N2	157	1.999999393	-14.349078758 Hartree
3	CR(1)N5	158	1.999999393	-14.349078758 Hartree
4	CR(1)O8	159	1.999998985	-19.102584547 Hartree
5	LP(1)N2	160	1.832207278	-0.283897744 Hartree
6	LP(1)N5	161	1.832207278	-0.283897744 Hartree
7	LP(1)O8	162	1.975709071	-0.522707889 Hartree
8	LP(2)O8	163	1.848041550	-0.225980647 Hartree
9	BD(1)C1-N2	164, 165	1.993948366	-0.710886345 Hartree
10	BD(1)C1-N5	166, 167	1.993948366	-0.710886345 Hartree
11	BD(1)C1-O8	168, 169	1.995379677	-0.881205599 Hartree
12	BD(2)C1-O8	170, 171	1.993015624	-0.348332397 Hartree
13	BD(1)N2-H3	172, 173	1.984744254	-0.615077801 Hartree
14	BD(1)N2-H4	174, 175	1.986936834	-0.605415057 Hartree
15	BD(1)N5-H6	176, 177	1.986936834	-0.605415057 Hartree
16	BD(1)N5-H7	178, 179	1.984744254	-0.615077801 Hartree
17	BD*(1)C1-N2		0.075396251	0.429387464 Hartree
18	BD*(1)C1-N5		0.075396251	0.429387464 Hartree
19	BD*(1)C1-O8		0.015776164	0.618799308 Hartree
20	BD*(2)C1-O8		0.337025434	0.028106129 Hartree
21	BD*(1)N2-H3		0.010295765	0.452234480 Hartree
22	BD*(1)N2-H4		0.006726982	0.466017448 Hartree
23	BD*(1)N5-H6		0.006726982	0.466017448 Hartree
24	BD*(1)N5-H7		0.010295765	0.452234480 Hartree
25	RY(1)C1	180	0.017924653	0.740528479 Hartree
26	RY(2)C1	181	0.011819310	1.199274555 Hartree
27	RY(3)C1	182	0.004425055	2.104115194 Hartree
28	RY(4)C1	183	0.001976694	1.800067230 Hartree
29	RY(5)C1	184	0.001949768	1.958355301 Hartree
30	RY(6)C1	185	0.000948891	2.410708819 Hartree
31	RY(7)C1	186	0.000307269	3.381375284 Hartree
32	RY(8)C1	187	0.000122996	0.866945609 Hartree
33	RY(9)C1	188	0.000000430	2.354337200 Hartree
34	RY(10)C1	189	0.000000223	1.022235235 Hartree
35	RY(1)N2	190	0.001528948	1.025400159 Hartree
36	RY(2)N2	191	0.000841193	1.071824220 Hartree
37	RY(3)N2	192	0.000608707	1.525948133 Hartree
38	RY(4)N2	193	0.000088727	1.222403706 Hartree
39	RY(5)N2	194	0.000033844	2.103054892 Hartree
40	RY(6)N2	195	0.000015206	2.017650432 Hartree
41	RY(7)N2	196	0.000010947	1.972648281 Hartree
42	RY(8)N2	197	0.000000005	3.144130771 Hartree
43	RY(9)N2	198	0.000000058	2.035388228 Hartree
44	RY(10)N2	199	0.000000431	1.978504870 Hartree
45	RY(1)H3	200	0.001462311	0.584202667 Hartree
46	RY(1)H4	201	0.001902059	0.599397685 Hartree
47	RY(1)N5	202	0.001528948	1.025400159 Hartree
48	RY(2)N5	203	0.000841193	1.071824220 Hartree
49	RY(3)N5	204	0.000608707	1.525948133 Hartree
50	RY(4)N5	205	0.000088727	1.222403706 Hartree
51	RY(5)N5	206	0.000033844	2.103054893 Hartree
52	RY(6)N5	207	0.000015206	2.017650432 Hartree
53	RY(7)N5	208	0.000010947	1.972648282 Hartree
54	RY(8)N5	209	0.000000005	3.144130769 Hartree
55	RY(9)N5	210	0.000000058	2.035388223 Hartree
56	RY(10)N5	211	0.000000431	1.978504875 Hartree
57	RY(1)H6	212	0.001902059	0.599397685 Hartree
58	RY(1)H7	213	0.001462311	0.584202667 Hartree
59	RY(1)O8	214	0.001218163	1.153439787 Hartree
60	RY(2)O8	215	0.000585983	1.103812463 Hartree
61	RY(3)O8	216	0.000134481	1.626986393 Hartree
62	RY(4)O8	217	0.000078558	2.282515252 Hartree
63	RY(5)O8	218	0.000040439	1.893475406 Hartree
64	RY(6)O8	219	0.000016374	2.137181491 Hartree
65	RY(7)O8	220	0.000009469	2.307219517 Hartree
66	RY(8)O8	221	0.000001735	2.051061942 Hartree
67	RY(9)O8	222	0.000000013	1.956926723 Hartree
68	RY(10)O8	223	0.000000001	3.186655728 Hartree

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