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	-911.870682878 Hartree
ZPE	0.218752 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-911.637038 Hartree
Enthalpy	-911.636093 Hartree
Free Energy	-911.695303 Hartree
Cv	57.666 cal/mol-K
Entropy	124.617 cal/mol-K
Dipole Moment	4.9612 Debye
Server	batch (390240)
CPU time	10612.2 sec

Step	Energy
0	-911.748232284
1	-911.814946491
2	-911.859646809
3	-911.864391881
4	-911.867115759
5	-911.868561105
6	-911.868875764
7	-911.870384566
8	-911.870509682
9	-911.870586397
10	-911.870654259
11	-911.870672947
12	-911.870679342
13	-911.870681610
14	-911.870682644
15	-911.870682823
16	-911.870682878
17	-911.870682878
18	-911.870682878
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.88529	0.02953009578
b	0.24031	0.00801587877
c	0.21909	0.00730805576

Atom	Symbol	Charge
1	C	-0.067006
2	N	-0.543860
3	C	0.602930
4	C	0.046108
5	C	-0.178157
6	C	-0.127486
7	C	-0.127875
8	C	-0.177512
9	C	0.049699
10	C	0.586481
11	O	-0.474396
12	H	0.170106
13	H	0.152596
14	H	0.152675
15	H	0.170355
16	O	-0.496619
17	C	0.614574
18	N	-0.638886
19	C	0.607185
20	C	-0.374402
21	C	-0.291888
22	H	0.166621
23	H	0.164837
24	H	0.209717
25	H	0.179600
26	O	-0.468937
27	H	0.350328
28	O	-0.470019
29	H	0.213231

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	25.8903	0.1306
2	A	42.5533	0.3070
3	A	54.9363	2.1899
4	A	112.7623	1.8190
5	A	140.9136	3.2112
6	A	141.3693	2.7983
7	A	151.8103	2.4348
8	A	180.3442	0.7145
9	A	192.5043	1.6960
10	A	237.2280	0.9608
11	A	256.2403	0.8924
12	A	347.8242	26.8626
13	A	368.7569	3.1780
14	A	390.4869	15.6142
15	A	423.1717	0.5592
16	A	426.9347	9.4260
17	A	468.0728	0.0442
18	A	474.0503	21.4559
19	A	533.9105	12.5273
20	A	537.1392	2.5579
21	A	564.2776	24.9273
22	A	585.9387	5.7267
23	A	604.8324	11.0118
24	A	670.7469	6.8170
25	A	678.9469	0.0633
26	A	686.6800	15.1694
27	A	711.4962	1.4507
28	A	726.4781	58.3244
29	A	733.5079	2.5895
30	A	769.4018	103.6726
31	A	786.7112	0.0075
32	A	801.1865	11.2613
33	A	807.4597	10.1093
34	A	866.4312	6.8815
35	A	911.1267	0.4968
36	A	913.2507	17.8647
37	A	922.9908	13.3147
38	A	972.7834	0.7937
39	A	975.4162	6.7025
40	A	997.8800	7.2944
41	A	1008.2781	0.0008
42	A	1039.9767	1.5094
43	A	1067.8726	16.6884
44	A	1104.2007	22.4364
45	A	1105.9816	12.0533
46	A	1137.9537	38.5721
47	A	1189.0828	23.2820
48	A	1198.6882	3.0917
49	A	1204.4017	134.4572
50	A	1215.5951	16.4449
51	A	1241.7840	8.5406
52	A	1285.8648	157.3629
53	A	1319.0366	1.4967
54	A	1342.0815	18.2724
55	A	1357.9657	191.5749
56	A	1381.1238	78.6416
57	A	1389.5836	184.2471
58	A	1402.0004	19.6005
59	A	1407.9856	64.7610
60	A	1425.9352	136.5511
61	A	1433.5498	53.4146
62	A	1489.0114	16.9468
63	A	1510.5027	0.0939
64	A	1512.6139	7.7470
65	A	1518.0773	5.6459
66	A	1662.1704	3.3891
67	A	1663.7790	13.1579
68	A	1799.6702	541.7102
69	A	1818.5098	448.8026
70	A	1832.2962	186.0208
71	A	1849.9862	90.2896
72	A	3059.2760	21.0092
73	A	3081.4644	7.6854
74	A	3096.4731	7.4323
75	A	3114.1775	17.0228
76	A	3137.7531	7.6341
77	A	3198.0407	1.8843
78	A	3210.9587	8.9752
79	A	3222.8931	4.6623
80	A	3226.0534	10.9153
81	A	3563.9877	46.3284
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1