WebMO Job Summary

359440: C4H5O2N2(+1) 2-position pyrrole nitration arenium, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H5N2O2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -414.985943661 Hartree
ZPE 0.097553 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -414.881814 Hartree
Enthalpy -414.880870 Hartree
Free Energy -414.919965 Hartree
Cv 23.711 cal/mol-K
Entropy 82.282 cal/mol-K
Dipole Moment 7.0761 Debye
Server batch (369159)
CPU time 2049.3 sec

Geometry Sequence Energies

Step Energy  
0 -414.974840533  
1 -414.985128516  
2 -414.985350559  
3 -414.979658875  
4 -414.985648187  
5 -414.985853711  
6 -414.985874964  
7 -414.985932827  
8 -414.985942313  
9 -414.985943661  
10 -414.985943661  
11 -414.985943661  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.52185 0.15083268039
b 1.78156 0.05942644494
c 1.37959 0.04601816901

Partial Charges

Atom Symbol Charge
1 C 0.043209  
2 N -0.482122  
3 C 0.186680  
4 C -0.129981  
5 C -0.054643  
6 H 0.270102  
7 H 0.252575  
8 H 0.282569  
9 H 0.425712  
10 N 0.497914  
11 O -0.308959  
12 O -0.286275  
13 H 0.303219  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 50.0676 0.6584
2 A 146.5735 5.3027
3 A 209.0340 6.7159
4 A 372.2853 1.0272
5 A 447.4829 14.5112
6 A 535.0391 11.5104
7 A 598.6007 20.9157
8 A 671.0838 74.4868
9 A 727.7217 39.2280
10 A 799.7702 101.0017
11 A 845.9448 29.7748
12 A 873.6160 17.4154
13 A 908.0641 15.4670
14 A 955.1079 50.6271
15 A 987.3593 1.9982
16 A 1027.1732 0.6340
17 A 1059.1904 16.2025
18 A 1079.3037 14.9427
19 A 1141.0646 5.2731
20 A 1208.2470 31.1894
21 A 1247.5014 53.3591
22 A 1287.0386 7.0738
23 A 1349.6320 11.1588
24 A 1383.8347 156.1563
25 A 1489.9383 126.1405
26 A 1538.0974 41.6330
27 A 1649.5016 20.9759
28 A 1733.7315 231.2922
29 A 3095.2743 25.7787
30 A 3256.8454 10.8112
31 A 3276.6095 24.0392
32 A 3291.5910 23.2710
33 A 3578.5818 218.4792
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.