WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H6N2O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-416.89684735 Hartree
ZPE	0.114428 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-416.775051 Hartree
Enthalpy	-416.774107 Hartree
Free Energy	-416.814983 Hartree
Cv	27.662 cal/mol-K
Entropy	86.031 cal/mol-K
Dipole Moment	2.2067 Debye
Server	batch (599545)
CPU time	1206.6 sec

Step	Energy
0	-416.888561924
1	-416.895803634
2	-416.896643554
3	-416.896792699
4	-416.896842232
5	-416.896847350
6	-416.896847350
7	-416.896847350
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.24003	0.17478858658
b	0.94746	0.03160386376
c	0.80238	0.02676451587

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	53.4780	7.0047
2	A"	145.8970	6.6829
3	A'	175.4421	7.6930
4	A"	322.4426	0.3992
5	A'	398.4674	0.1597
6	A"	418.8004	0.0561
7	A'	478.6884	30.4320
8	A"	541.0358	2.9038
9	A'	630.4153	0.2988
10	A'	676.4851	16.8338
11	A"	678.2489	89.6217
12	A"	704.4648	38.7989
13	A"	786.2690	33.5154
14	A"	861.2574	0.0071
15	A'	899.4805	21.0454
16	A"	944.4821	4.1318
17	A"	979.4910	0.0000
18	A"	1002.3289	0.3579
19	A'	1018.7234	1.9247
20	A'	1052.2371	21.4698
21	A'	1066.5183	262.6583
22	A'	1112.6774	12.2071
23	A'	1192.4716	0.0046
24	A'	1195.7534	0.5280
25	A'	1237.1943	3.1115
26	A'	1350.5499	1.0255
27	A'	1367.0255	1.9466
28	A'	1440.5900	23.4735
29	A'	1501.0753	7.7549
30	A'	1536.9289	13.1615
31	A'	1609.2367	75.6691
32	A'	1645.4625	8.6557
33	A'	1662.8367	8.7875
34	A'	3187.4247	0.3838
35	A'	3197.5687	12.4992
36	A'	3208.4668	23.8818
37	A'	3218.6625	11.0242
38	A'	3231.4180	2.2291
39	A'	3497.9192	9.7289
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson