WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C9H10NO4(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-704.3035836 Hartree
ZPE	0.184871 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-704.105468 Hartree
Enthalpy	-704.104524 Hartree
Free Energy	-704.160523 Hartree
Cv	47.758 cal/mol-K
Entropy	117.860 cal/mol-K
Dipole Moment	6.1641 Debye
Server	batch (569374)
CPU time	7553.7 sec

Step	Energy
0	-704.302567588
1	-704.303151481
2	-704.288561187
3	-704.303468679
4	-704.303512119
5	-704.303411703
6	-704.303579715
7	-704.303583210
8	-704.303583600
9	-704.303583600
10	-704.303583600
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.11838	0.03730514128
b	0.39435	0.01315410009
c	0.29602	0.00987416435

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	31.5979	4.1617
2	A	43.5537	0.8659
3	A	65.0955	4.6638
4	A	74.4737	1.5634
5	A	97.6020	1.5644
6	A	126.7119	4.8123
7	A	167.6734	13.0903
8	A	207.2579	11.7051
9	A	265.0510	1.9245
10	A	280.7057	2.2740
11	A	310.4673	0.8914
12	A	333.9608	6.4114
13	A	370.8332	3.1680
14	A	385.7311	12.4300
15	A	441.6235	1.6641
16	A	468.2095	8.1413
17	A	527.5251	2.1128
18	A	582.3747	2.9457
19	A	632.3634	14.1212
20	A	680.0713	91.6241
21	A	709.1113	48.2423
22	A	755.1175	6.4679
23	A	811.9092	47.0540
24	A	820.3755	1.7729
25	A	831.6160	38.9331
26	A	878.1206	45.9841
27	A	896.4743	63.9924
28	A	925.1825	71.5282
29	A	941.3960	32.4566
30	A	1018.1430	18.8778
31	A	1024.5667	30.5819
32	A	1029.8088	68.2708
33	A	1068.0428	3.4830
34	A	1076.0964	54.7894
35	A	1117.3112	124.3563
36	A	1138.9443	7.5057
37	A	1151.2884	37.9053
38	A	1169.6192	108.9219
39	A	1186.0193	8.0327
40	A	1207.0477	21.1486
41	A	1299.7029	473.2562
42	A	1307.7138	2.1450
43	A	1322.3052	163.3306
44	A	1365.1411	108.0707
45	A	1395.2089	310.0221
46	A	1417.0216	21.3010
47	A	1445.4993	17.8585
48	A	1455.6696	114.6013
49	A	1505.1413	218.1019
50	A	1505.9899	9.4079
51	A	1512.7564	2.0427
52	A	1534.6488	9.8719
53	A	1588.2907	2.3871
54	A	1645.4087	103.2415
55	A	1691.8450	469.4401
56	A	1798.2921	454.8647
57	A	2902.6228	123.8574
58	A	3067.0212	15.8546
59	A	3092.1671	19.0064
60	A	3132.1546	0.2759
61	A	3141.0538	26.1342
62	A	3153.1289	52.4292
63	A	3235.6947	5.6606
64	A	3252.6964	7.4288
65	A	3265.2455	22.7599
66	A	3267.4101	24.9914
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700)