WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C7H7N3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-435.149560582 Hartree
ZPE	0.132310 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-435.008656 Hartree
Enthalpy	-435.007712 Hartree
Free Energy	-435.053332 Hartree
Cv	30.999 cal/mol-K
Entropy	96.016 cal/mol-K
Dipole Moment	3.1044 Debye
Server	batch (570258)
CPU time	1315.5 sec

Step	Energy
0	-435.149560685
1	-435.149560582
2	-435.149560582
3	-435.149560582
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.51037	0.15044974881
b	0.63061	0.02103488541
c	0.58095	0.01937840611

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	16.9250	0.9206
2	A"	43.2688	2.9317
3	A'	89.2292	0.6384
4	A'	202.7267	5.6816
5	A'	290.8714	4.0999
6	A"	333.3912	1.8398
7	A"	416.6418	0.0061
8	A'	486.8983	2.9390
9	A"	578.1072	17.8799
10	A'	588.6354	11.4350
11	A"	634.6061	0.1007
12	A'	653.5608	46.2968
13	A'	713.9207	33.5423
14	A'	770.0423	51.7555
15	A'	845.8445	35.3393
16	A"	864.0461	0.0249
17	A'	911.7974	20.2714
18	A'	954.5362	3.6370
19	A"	961.2200	2.8766
20	A"	976.3530	0.0175
21	A'	1006.3742	0.0496
22	A'	1017.5418	1.3967
23	A'	1056.2161	3.4561
24	A"	1114.3703	5.4584
25	A"	1188.1885	0.0061
26	A'	1209.3873	0.4634
27	A"	1233.9283	2.3517
28	A'	1241.3246	3.3521
29	A'	1320.8575	358.0784
30	A"	1359.0846	0.8389
31	A"	1370.5227	0.2729
32	A'	1387.8492	126.0371
33	A"	1500.8776	9.7980
34	A'	1517.5700	4.9388
35	A'	1546.6555	5.4390
36	A"	1643.6163	0.6803
37	A'	1663.1148	0.0084
38	A'	2236.8171	962.7553
39	A'	3051.4876	33.6224
40	A"	3098.1594	30.7122
41	A'	3183.6541	8.1714
42	A"	3185.5701	6.3507
43	A'	3194.6272	16.5843
44	A"	3203.4099	58.6129
45	A'	3213.6563	26.0756
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78