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	-667.096765663 Hartree
ZPE	0.187404 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-666.897600 Hartree
Enthalpy	-666.896656 Hartree
Free Energy	-666.948584 Hartree
Cv	45.045 cal/mol-K
Entropy	109.292 cal/mol-K
Dipole Moment	3.1540 Debye
Server	batch (585101)
CPU time	12023.4 sec

Step	Energy
0	-666.924644236
1	-666.993123576
2	-667.069082002
3	-667.082455324
4	-667.091005864
5	-667.083297178
6	-667.092261250
7	-667.093256431
8	-667.094262312
9	-667.095343916
10	-667.095992646
11	-667.096432468
12	-667.096630198
13	-667.096700754
14	-667.096742521
15	-667.096753652
16	-667.096763977
17	-667.096764805
18	-667.096765625
19	-667.096765663
20	-667.096765663
21	-667.096765663
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.48630	0.04957763147
b	0.42478	0.01416913564
c	0.34327	0.01145025470

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	36.2833	0.8042
2	A	52.1852	4.1579
3	A	57.8795	4.9713
4	A	126.8954	4.6315
5	A	173.5828	2.8441
6	A	203.9027	2.0919
7	A	268.3881	15.0632
8	A	276.8631	4.0327
9	A	331.9182	0.2138
10	A	378.3338	1.2667
11	A	409.2227	3.0997
12	A	432.2061	4.1003
13	A	461.4438	0.2515
14	A	506.4279	2.7483
15	A	533.0586	1.7401
16	A	548.0506	17.8443
17	A	568.8673	19.8951
18	A	599.4512	1.6178
19	A	675.3268	39.4165
20	A	692.2557	14.7494
21	A	765.3595	5.8763
22	A	785.8818	74.2215
23	A	822.4127	8.1384
24	A	836.6406	180.2584
25	A	859.5079	9.3494
26	A	898.5932	25.4821
27	A	908.2999	55.2343
28	A	942.5745	41.1506
29	A	948.3396	17.5223
30	A	1032.1149	9.8185
31	A	1038.9180	3.1075
32	A	1072.8667	4.0724
33	A	1078.8965	5.9592
34	A	1090.5378	5.4438
35	A	1115.2564	121.4897
36	A	1150.8340	20.9412
37	A	1175.6295	1.8933
38	A	1185.6407	16.6694
39	A	1209.1845	40.0255
40	A	1244.8981	29.4411
41	A	1291.1126	9.9202
42	A	1300.7828	2.8442
43	A	1346.5101	14.7600
44	A	1371.7063	6.0341
45	A	1381.3852	240.8700
46	A	1384.8568	4.8556
47	A	1396.8544	6.1032
48	A	1449.8511	69.1761
49	A	1474.7369	23.6306
50	A	1486.6512	64.3111
51	A	1503.8753	58.3868
52	A	1525.2667	5.4942
53	A	1544.6950	58.3957
54	A	1646.0956	86.0153
55	A	1740.1456	228.7341
56	A	1791.3363	81.1050
57	A	2929.6369	60.1104
58	A	3026.0819	2.8081
59	A	3038.0915	1.3521
60	A	3067.7712	14.3430
61	A	3109.5836	4.3501
62	A	3128.1456	2.1597
63	A	3129.1863	2.3955
64	A	3224.7101	12.5030
65	A	3233.1373	14.3334
66	A	3243.7632	16.2587
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce