WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H6N2O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-416.986821749 Hartree
ZPE	0.116190 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-416.863225 Hartree
Enthalpy	-416.862281 Hartree
Free Energy	-416.902887 Hartree
Cv	28.075 cal/mol-K
Entropy	85.463 cal/mol-K
Dipole Moment	1.8990 Debye
Server	batch (139470)
CPU time	1237.3 sec

Geometry Sequence Energies

Step	Energy
0	-416.984225965
1	-416.986400988
2	-416.986598201
3	-416.986427306
4	-416.986767935
5	-416.986812481
6	-416.986819533
7	-416.986820928
8	-416.986821299
9	-416.986821680
10	-416.986821749
11	-416.986821749
12	-416.986821749
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.144008
2	C	0.046345
3	N	-0.411800
4	C	-0.008572
5	C	0.062910
6	C	-0.125149
7	H	0.178463
8	C	0.535353
9	N	-0.753082
10	H	0.344530
11	H	0.337012
12	O	-0.499540
13	H	0.141205
14	H	0.149792
15	H	0.146542

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	64.9292	11.7389
2	A	155.3736	2.8179
3	A	214.2244	12.0391
4	A	376.6552	25.2872
5	A	386.5727	84.7262
6	A	396.1197	95.8429
7	A	422.8040	5.6628
8	A	498.0080	1.4324
9	A	567.4250	42.9593
10	A	618.8357	13.1673
11	A	646.2522	18.1637
12	A	723.1388	8.5037
13	A	751.8275	48.3935
14	A	783.4881	6.6633
15	A	847.6419	4.2926
16	A	951.2092	0.4026
17	A	988.6135	0.6038
18	A	1013.2810	0.9493
19	A	1040.3063	11.6197
20	A	1066.9923	0.2531
21	A	1101.6074	6.2291
22	A	1140.2863	3.1345
23	A	1164.7068	10.4555
24	A	1238.3271	7.1330
25	A	1312.9474	8.5380
26	A	1374.7055	4.2376
27	A	1384.8142	209.9751
28	A	1463.9587	29.1670
29	A	1526.7190	2.1566
30	A	1625.4112	5.6650
31	A	1647.8320	73.6479
32	A	1648.4067	100.3734
33	A	1788.9787	270.4634
34	A	3167.0438	27.8227
35	A	3177.9749	15.8368
36	A	3210.2204	13.0209
37	A	3229.3871	4.5415
38	A	3582.4183	39.1972
39	A	3701.9807	30.1041
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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