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	-704.299428952 Hartree
ZPE	0.184927 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-704.101165 Hartree
Enthalpy	-704.100221 Hartree
Free Energy	-704.156193 Hartree
Cv	47.841 cal/mol-K
Entropy	117.802 cal/mol-K
Dipole Moment	10.3440 Debye
Server	batch (569375)
CPU time	11384.8 sec

Step	Energy
0	-704.297682827
1	-704.297402136
2	-704.297444571
3	-704.298408024
4	-704.298388877
5	-704.299022557
6	-704.299288703
7	-704.299344542
8	-704.299390059
9	-704.299423667
10	-704.299428203
11	-704.299429433
12	-704.299429405
13	-704.299429269
14	-704.299429080
15	-704.299428952
16	-704.299428952
17	-704.299428952
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.02965	0.03434542706
b	0.54889	0.01830899962
c	0.40714	0.01358072857

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	25.8372	3.8629
2	A	53.9464	0.5691
3	A	70.7138	2.4532
4	A	76.3582	4.5616
5	A	95.5001	7.5398
6	A	103.4001	0.3670
7	A	179.3076	3.1707
8	A	194.4085	8.8909
9	A	251.9952	3.2732
10	A	269.2451	2.2690
11	A	292.8563	1.2232
12	A	334.3308	2.2534
13	A	370.5445	40.9517
14	A	387.9261	5.3646
15	A	425.1380	0.4216
16	A	445.2711	0.4635
17	A	524.0431	9.4766
18	A	598.5964	11.1817
19	A	652.0003	9.2237
20	A	680.1060	41.8061
21	A	691.0587	42.5332
22	A	768.9856	11.6259
23	A	819.1468	7.9599
24	A	822.1341	167.9419
25	A	853.7653	50.3479
26	A	859.3380	9.0892
27	A	876.3132	26.6262
28	A	938.5465	28.6457
29	A	955.5618	44.6682
30	A	1013.8124	34.3179
31	A	1025.3060	83.0746
32	A	1042.5546	11.0071
33	A	1065.8988	32.4234
34	A	1066.9282	8.4614
35	A	1117.7538	26.6925
36	A	1146.0348	39.3304
37	A	1162.7087	99.5620
38	A	1180.3553	22.3579
39	A	1184.7259	10.4645
40	A	1205.1757	46.4187
41	A	1272.0156	578.2850
42	A	1308.3815	2.8732
43	A	1321.1023	344.6272
44	A	1377.4260	311.6726
45	A	1404.2654	8.0161
46	A	1415.8607	15.5303
47	A	1444.9835	11.7073
48	A	1448.0448	108.9703
49	A	1505.7856	9.9260
50	A	1511.0392	2.0656
51	A	1525.5020	276.8666
52	A	1532.2508	2.3446
53	A	1573.4703	17.8178
54	A	1650.0601	221.2699
55	A	1689.2877	477.0443
56	A	1788.1571	302.7213
57	A	2994.0214	96.4634
58	A	3068.1959	15.1555
59	A	3093.4918	14.0226
60	A	3134.5656	0.4044
61	A	3141.9005	23.5356
62	A	3155.4869	46.8377
63	A	3235.0104	0.1643
64	A	3245.5524	10.4869
65	A	3251.3238	8.6455
66	A	3258.8410	3.5880
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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