WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H15N3O5
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1082.82080925 Hartree
ZPE	0.287803 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1082.512599 Hartree
Enthalpy	-1082.511654 Hartree
Free Energy	-1082.585168 Hartree
Cv	74.999 cal/mol-K
Entropy	154.722 cal/mol-K
Dipole Moment	5.3252 Debye
Server	batch (611564)
CPU time	29052.4 sec

Step	Energy
0	-1082.76960658
1	-1082.80927320
2	-1082.81614651
3	-1082.80310832
4	-1082.81838483
5	-1082.81847991
6	-1082.82001112
7	-1082.82049088
8	-1082.82062997
9	-1082.82071721
10	-1082.82076097
11	-1082.82078099
12	-1082.82079832
13	-1082.82080791
14	-1082.82080882
15	-1082.82080900
16	-1082.82080908
17	-1082.82080917
18	-1082.82080923
19	-1082.82080925
20	-1082.82080925
21	-1082.82080925
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.34484	0.01150262426
b	0.20266	0.00676000995
c	0.14821	0.00494375345

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	17.5196	1.2547
2	A	24.3137	0.4451
3	A	33.7472	2.0501
4	A	45.4327	0.1894
5	A	55.6206	2.0042
6	A	66.8198	0.6415
7	A	79.5541	0.6853
8	A	106.8394	1.3869
9	A	130.6330	0.7652
10	A	160.4409	3.9732
11	A	167.8852	1.7720
12	A	175.5265	2.2989
13	A	189.8036	6.4931
14	A	211.8016	0.0512
15	A	218.2230	0.2697
16	A	242.6606	0.4217
17	A	270.0161	8.2068
18	A	276.8902	1.8593
19	A	299.4582	2.8598
20	A	327.4515	1.8541
21	A	347.9426	9.5114
22	A	384.7681	5.3875
23	A	409.2722	1.1686
24	A	440.3577	1.3639
25	A	465.4661	5.9393
26	A	495.6197	8.8646
27	A	511.8152	4.4288
28	A	542.0707	2.9868
29	A	562.9676	69.1390
30	A	579.6839	15.1354
31	A	598.0746	6.2026
32	A	626.3843	9.7197
33	A	686.4610	10.3661
34	A	698.1803	19.8906
35	A	707.7963	12.8264
36	A	734.8390	2.7604
37	A	750.4235	23.6604
38	A	773.3400	21.8853
39	A	815.1185	5.8190
40	A	819.4090	3.2522
41	A	828.0571	29.4417
42	A	832.0932	13.3975
43	A	877.4883	8.8171
44	A	890.9601	9.3295
45	A	914.2186	12.2553
46	A	928.0393	6.4275
47	A	946.5318	16.3333
48	A	967.7439	2.7283
49	A	1002.3172	3.3996
50	A	1004.5907	0.4082
51	A	1019.3579	0.9143
52	A	1040.7930	4.4743
53	A	1050.0547	31.3772
54	A	1062.3647	18.3336
55	A	1095.6796	21.7216
56	A	1117.4858	14.4535
57	A	1124.1915	31.4709
58	A	1146.5251	21.8223
59	A	1159.6567	62.2287
60	A	1190.7592	8.6581
61	A	1198.3789	37.3852
62	A	1199.2038	132.3888
63	A	1213.3857	97.8284
64	A	1235.3970	4.8461
65	A	1272.3324	29.2698
66	A	1308.6615	0.5320
67	A	1314.3385	324.8090
68	A	1317.6988	8.6693
69	A	1341.0850	176.0663
70	A	1357.0261	7.8701
71	A	1383.6238	76.0493
72	A	1399.1107	288.7386
73	A	1403.3096	14.4812
74	A	1419.6046	17.4443
75	A	1427.6861	24.1124
76	A	1452.4963	7.3356
77	A	1455.4678	53.2677
78	A	1488.9472	8.1667
79	A	1497.5861	32.0408
80	A	1508.2430	15.9405
81	A	1516.7411	6.6457
82	A	1525.5182	2.0769
83	A	1528.7124	7.7407
84	A	1543.5476	5.7122
85	A	1628.6461	142.0327
86	A	1643.5427	35.6647
87	A	1680.6266	33.4762
88	A	1709.1365	200.9585
89	A	1809.9873	165.1813
90	A	1818.4036	495.8723
91	A	3029.9780	9.0243
92	A	3049.7524	4.4564
93	A	3062.5578	3.2075
94	A	3064.0923	14.1880
95	A	3081.4865	12.0403
96	A	3104.5113	5.8123
97	A	3120.9474	1.5483
98	A	3136.2057	19.6051
99	A	3146.0783	33.4998
100	A	3174.7331	5.1872
101	A	3201.8318	3.9753
102	A	3216.0152	6.9018
103	A	3247.1871	4.3136
104	A	3254.3684	1.7954
105	A	3593.2806	25.3128
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS