WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C14H13N2O3(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-876.399180102 Hartree
ZPE	0.251005 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-876.132048 Hartree
Enthalpy	-876.131103 Hartree
Free Energy	-876.193885 Hartree
Cv	62.023 cal/mol-K
Entropy	132.135 cal/mol-K
Dipole Moment	5.8151 Debye
Server	class (386576)
CPU time	64728.4 sec

Step	Energy (au)
0	-876.389024818
1	-876.396768570
2	-876.383670720
3	-876.396914214
4	-876.398611142
5	-876.398879526
6	-876.399033373
7	-876.399104590
8	-876.399149375
9	-876.399171696
10	-876.399178572
11	-876.399179951
12	-876.399180102
13	-876.399180102
14	-876.399180102
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.75665	0.02523912726
b	0.19110	0.00637440986
c	0.17799	0.00593710733

Atom	Symbol	Charge
1	C	-0.157562
2	O	-0.409079
3	C	0.450248
4	C	-0.386432
5	C	0.331197
6	C	0.141827
7	N	-0.193085
8	C	-0.275190
9	C	0.886905
10	C	0.263632
11	C	-0.303736
12	C	-0.080368
13	C	-0.246561
14	C	-0.281653
15	H	0.127314
16	H	0.130034
17	H	0.133518
18	H	0.164620
19	N	-0.027904
20	O	-0.038406
21	O	-0.176412
22	H	0.190556
23	H	0.308897
24	C	-0.404732
25	C	-0.096801
26	H	0.119493
27	H	0.111644
28	H	0.126588
29	H	0.123203
30	H	0.165199
31	H	0.153007
32	H	0.150037

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	22.2795	0.0884
2	A	26.8834	2.2809
3	A	50.3641	1.7768
4	A	79.9644	1.6005
5	A	83.1775	3.7725
6	A	124.1043	2.4120
7	A	127.7041	10.1086
8	A	158.7418	3.9391
9	A	204.5333	1.8686
10	A	222.1066	1.0813
11	A	234.5173	13.9496
12	A	265.9461	4.6924
13	A	308.5325	14.5932
14	A	352.4828	18.7757
15	A	388.7913	7.5077
16	A	412.2236	11.3801
17	A	424.9764	2.1459
18	A	429.9105	1.1892
19	A	465.7218	2.6586
20	A	492.1535	10.9648
21	A	514.3678	35.3126
22	A	541.6112	18.7783
23	A	557.3375	3.2119
24	A	584.3114	8.6398
25	A	643.9876	1.8497
26	A	679.4691	5.3500
27	A	688.6538	3.5387
28	A	711.7617	5.9503
29	A	725.6769	7.8337
30	A	752.3052	23.9815
31	A	761.5337	31.3141
32	A	774.0020	12.5671
33	A	809.2919	10.2472
34	A	812.1990	11.2770
35	A	832.1658	1.4199
36	A	850.8239	43.5182
37	A	867.7930	46.0568
38	A	891.6538	5.7421
39	A	924.6892	7.8604
40	A	951.7209	0.9189
41	A	975.5632	1.6635
42	A	980.2914	42.8038
43	A	994.7915	7.1033
44	A	1019.1822	1.4546
45	A	1026.6945	0.2892
46	A	1032.5782	78.0613
47	A	1056.6080	0.0040
48	A	1100.0609	9.4064
49	A	1150.2734	17.1707
50	A	1167.7754	0.9696
51	A	1170.0906	31.8537
52	A	1175.4973	138.8144
53	A	1195.8094	13.2438
54	A	1204.6853	1.1502
55	A	1207.3146	41.9420
56	A	1225.9260	31.7051
57	A	1293.2121	5.6989
58	A	1310.2111	293.5536
59	A	1335.6448	55.3639
60	A	1341.8836	113.5647
61	A	1343.6258	193.1306
62	A	1352.9945	53.1498
63	A	1394.1262	8.4062
64	A	1469.0836	38.8296
65	A	1478.1634	4.5616
66	A	1479.2982	11.2092
67	A	1498.8321	13.0328
68	A	1499.1964	31.3652
69	A	1505.6967	10.3626
70	A	1544.5935	121.9651
71	A	1559.6614	7.1528
72	A	1577.8518	403.9968
73	A	1598.8264	65.1324
74	A	1607.0197	49.5547
75	A	1634.4043	210.2282
76	A	1644.3751	16.5150
77	A	1662.3093	146.5825
78	A	3030.8829	37.5422
79	A	3101.4429	15.7994
80	A	3160.9386	5.2748
81	A	3165.9517	1.2268
82	A	3187.1838	0.2085
83	A	3189.8416	16.3118
84	A	3196.8065	0.1943
85	A	3199.7093	1.4430
86	A	3204.8671	0.8182
87	A	3214.8987	0.2783
88	A	3218.0812	11.4515
89	A	3220.6859	0.9284
90	A	3522.5700	108.5994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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