WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H10NO3(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-667.105413775 Hartree
ZPE	0.187249 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-666.906388 Hartree
Enthalpy	-666.905444 Hartree
Free Energy	-666.957402 Hartree
Cv	45.035 cal/mol-K
Entropy	109.356 cal/mol-K
Dipole Moment	6.5905 Debye
Server	batch (585097)
CPU time	11249.8 sec

Step	Energy
0	-666.976524914
1	-667.040518180
2	-667.081175451
3	-667.098780705
4	-667.102576823
5	-667.098313838
6	-667.101267731
7	-667.104288547
8	-667.103985620
9	-667.104997570
10	-667.105290293
11	-667.105380096
12	-667.105403457
13	-667.105409853
14	-667.105412142
15	-667.105412877
16	-667.105413296
17	-667.105413579
18	-667.105413744
19	-667.105413775
20	-667.105413775
21	-667.105413775
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.38075	0.04605686244
b	0.45677	0.01523620718
c	0.35513	0.01184586171

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	32.4537	0.7232
2	A	47.4735	1.6475
3	A	86.2966	2.9750
4	A	104.1667	4.3301
5	A	176.0063	4.6329
6	A	193.8692	0.1616
7	A	259.1179	1.6469
8	A	300.6554	13.9521
9	A	304.1120	3.9653
10	A	362.1936	0.4051
11	A	411.0677	3.8329
12	A	427.2839	0.5009
13	A	482.2550	6.6937
14	A	519.0108	2.6657
15	A	528.5272	1.5203
16	A	545.6120	20.0917
17	A	577.0052	6.4348
18	A	614.2097	16.3345
19	A	682.8798	13.0653
20	A	706.7748	11.4656
21	A	747.7395	7.9005
22	A	788.9699	29.5967
23	A	818.4097	112.3667
24	A	836.2316	111.8908
25	A	856.4369	29.4796
26	A	892.6410	38.4774
27	A	903.8663	23.3972
28	A	936.5730	44.3528
29	A	969.3700	8.0151
30	A	1026.0941	2.6539
31	A	1037.9696	23.5919
32	A	1065.5824	5.7555
33	A	1073.3981	2.8505
34	A	1094.0460	6.5498
35	A	1132.0623	118.7911
36	A	1145.0355	15.6972
37	A	1170.5810	6.9134
38	A	1193.5711	35.9628
39	A	1214.5706	32.0932
40	A	1245.4547	0.9990
41	A	1278.3380	6.0929
42	A	1287.1919	54.5485
43	A	1349.5282	2.2267
44	A	1366.3192	4.7465
45	A	1377.8287	5.8072
46	A	1382.9749	296.3904
47	A	1405.4603	7.7886
48	A	1435.4124	91.3386
49	A	1464.5052	43.9075
50	A	1480.9675	14.6663
51	A	1489.6489	52.3881
52	A	1528.2622	7.8938
53	A	1552.9006	14.3936
54	A	1653.1846	225.9932
55	A	1738.5582	218.8766
56	A	1824.2990	146.2844
57	A	2953.1995	55.1405
58	A	2972.9459	35.5223
59	A	3030.0738	2.1502
60	A	3073.6394	14.0597
61	A	3090.0317	2.4473
62	A	3131.5636	2.5809
63	A	3134.5796	0.3633
64	A	3218.4550	1.5349
65	A	3221.8697	27.6477
66	A	3241.5682	15.3812
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT