WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C13H10N2O4
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-911.874202502 Hartree
ZPE	0.218642 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-911.640647 Hartree
Enthalpy	-911.639703 Hartree
Free Energy	-911.698775 Hartree
Cv	57.716 cal/mol-K
Entropy	124.326 cal/mol-K
Dipole Moment	4.5253 Debye
Server	batch (428931)
CPU time	12016.4 sec

Step	Energy
0	-911.767102857
1	-911.831511745
2	-911.868334876
3	-911.871041169
4	-911.872546639
5	-911.873550750
6	-911.873856279
7	-911.873979560
8	-911.874146092
9	-911.874188796
10	-911.874197427
11	-911.874201872
12	-911.874202401
13	-911.874202502
14	-911.874202502
15	-911.874202502
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.05540	0.03520435461
b	0.21400	0.00713827164
c	0.20183	0.00673232413

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	33.6451	0.6306
2	A	40.8657	0.4517
3	A	55.1085	1.3748
4	A	120.2688	4.2227
5	A	134.3631	2.8750
6	A	135.0996	2.3650
7	A	145.9291	0.5949
8	A	185.8899	1.9788
9	A	215.1756	0.9687
10	A	222.4933	0.2333
11	A	254.2588	0.9839
12	A	350.9129	22.8009
13	A	357.8855	4.5111
14	A	387.0412	11.0488
15	A	402.4650	11.6034
16	A	424.1272	0.1864
17	A	464.7356	33.0658
18	A	468.2735	0.7935
19	A	525.4087	6.8377
20	A	536.0957	8.5502
21	A	565.2052	23.2508
22	A	594.9194	2.1957
23	A	612.2396	31.1125
24	A	655.1016	4.4496
25	A	678.5695	0.0389
26	A	704.0486	2.3912
27	A	708.8197	3.0172
28	A	725.3027	64.1868
29	A	753.8294	46.6785
30	A	768.6294	42.9786
31	A	785.8955	13.0796
32	A	788.2587	0.3655
33	A	801.5406	8.6775
34	A	865.1782	4.5210
35	A	904.3618	16.0287
36	A	910.4562	0.1248
37	A	918.3550	11.7143
38	A	971.5748	0.7322
39	A	998.3054	11.8484
40	A	1006.9794	0.0003
41	A	1027.9676	16.0042
42	A	1046.2324	14.9597
43	A	1060.8142	1.7100
44	A	1104.4273	3.2333
45	A	1105.8399	13.5169
46	A	1138.8135	41.0283
47	A	1191.2765	10.0644
48	A	1198.6196	4.3313
49	A	1206.7530	25.2152
50	A	1219.1393	243.3057
51	A	1230.6891	3.9205
52	A	1285.9787	129.7751
53	A	1318.5701	1.3151
54	A	1334.8634	54.5250
55	A	1362.4483	85.6502
56	A	1376.2033	43.4682
57	A	1377.9194	11.9123
58	A	1395.6727	142.5167
59	A	1416.5697	336.9218
60	A	1417.8402	46.4829
61	A	1436.0541	58.4111
62	A	1494.1727	5.5461
63	A	1510.0430	0.0648
64	A	1512.8655	7.0905
65	A	1535.1413	4.4012
66	A	1661.7188	3.4470
67	A	1664.5214	12.2895
68	A	1803.6952	538.8579
69	A	1820.8190	530.4599
70	A	1831.2015	128.6668
71	A	1852.8033	54.5271
72	A	3041.0341	9.6464
73	A	3051.7999	13.0132
74	A	3083.0928	15.9763
75	A	3128.8789	6.6332
76	A	3135.0533	5.6373
77	A	3196.1043	1.9530
78	A	3209.1245	9.6016
79	A	3221.1424	5.4018
80	A	3224.3587	11.7440
81	A	3564.6741	45.4274
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD