WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C8H10N4O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-680.376975319 Hartree
ZPE	0.189564 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-680.174286 Hartree
Enthalpy	-680.173342 Hartree
Free Energy	-680.227703 Hartree
Cv	47.064 cal/mol-K
Entropy	114.413 cal/mol-K
Dipole Moment	3.8351 Debye
Server	batch (259607)
CPU time	7425.2 sec

Geometry Sequence Energies

Step	Energy
0	-680.314129360
1	-680.355819004
2	-680.371385210
3	-680.374680449
4	-680.376399712
5	-680.376706880
6	-680.376802508
7	-680.376824107
8	-680.376838851
9	-680.376850615
10	-680.376860236
11	-680.376875471
12	-680.376894172
13	-680.376906220
14	-680.376921940
15	-680.376931981
16	-680.376945717
17	-680.376953379
18	-680.376963861
19	-680.376969925
20	-680.376971182
21	-680.376972254
22	-680.376972834
23	-680.376974137
24	-680.376975216
25	-680.376975319
26	-680.376975319
27	-680.376975319
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.321756
2	N	-0.589709
3	C	0.785155
4	N	-0.574237
5	C	0.632391
6	C	0.217926
7	C	0.475315
8	N	-0.511333
9	C	0.219890
10	N	-0.484061
11	C	-0.315402
12	H	0.166237
13	H	0.199087
14	H	0.199052
15	H	0.169514
16	O	-0.540382
17	C	-0.314684
18	H	0.198152
19	H	0.177248
20	H	0.177289
21	O	-0.526608
22	H	0.197669
23	H	0.181632
24	H	0.181615

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	39.2022	0.5775
2	A	77.9932	0.0326
3	A	92.6076	0.9519
4	A	96.4359	0.5961
5	A	116.8535	1.1291
6	A	127.8217	7.1213
7	A	160.3867	5.6531
8	A	210.2418	9.0079
9	A	216.8287	0.7762
10	A	276.7470	0.0223
11	A	296.9891	2.0997
12	A	355.1241	8.6316
13	A	358.1235	0.0060
14	A	394.3454	14.2874
15	A	410.1743	14.5059
16	A	446.0547	13.1378
17	A	484.6789	22.3883
18	A	557.3357	0.9787
19	A	616.5916	12.5179
20	A	648.7175	0.7615
21	A	699.3963	0.3950
22	A	738.9296	25.0586
23	A	746.7933	5.2627
24	A	756.7909	16.7828
25	A	816.1782	1.0725
26	A	831.5415	9.4132
27	A	950.4779	1.4396
28	A	997.9134	31.4254
29	A	1048.5247	62.1215
30	A	1095.7705	0.2358
31	A	1096.8776	4.5750
32	A	1162.7281	0.0293
33	A	1167.1969	0.4161
34	A	1168.7861	0.1482
35	A	1218.9713	11.4686
36	A	1249.1679	13.8772
37	A	1269.7902	65.7492
38	A	1282.7744	27.5442
39	A	1313.7464	33.9863
40	A	1373.6004	55.6816
41	A	1398.0834	69.1764
42	A	1431.5535	27.2834
43	A	1460.8180	36.0368
44	A	1471.1562	38.7302
45	A	1482.4316	19.9251
46	A	1503.4716	8.6730
47	A	1509.8606	168.3732
48	A	1515.7399	7.5689
49	A	1522.0744	7.7731
50	A	1531.3131	18.6973
51	A	1534.5059	15.0945
52	A	1546.2640	17.4470
53	A	1592.1770	134.4458
54	A	1640.7961	98.3822
55	A	1754.9585	706.6308
56	A	1792.7484	330.9275
57	A	3082.7245	42.0261
58	A	3083.8476	19.3396
59	A	3086.6046	27.3683
60	A	3146.9696	12.4792
61	A	3149.9256	15.3955
62	A	3160.9979	6.5023
63	A	3169.8221	8.5140
64	A	3195.7086	0.8916
65	A	3205.8626	0.7099
66	A	3269.2416	1.6218
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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