WebMO Job Summary

54324: CH4ON2 Urea C2v (planar), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH4N2O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -225.257325011 Hartree
ZPE 0.061869 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.191484 Hartree
Enthalpy -225.190540 Hartree
Free Energy -225.220908 Hartree
Cv 12.943 cal/mol-K
Entropy 63.914 cal/mol-K
Dipole Moment 4.2610 Debye
Server batch (55835)
CPU time 123.4 sec

Geometry Sequence Energies

Step Energy  
0 -225.208325025  
1 -225.249295071  
2 -225.257198047  
3 -225.257313358  
4 -225.257325011  
5 -225.257325011  
6 -225.257325011  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.18348 0.37304073874
b 10.33836 0.34485056992
c 5.37216 0.17919596897

Partial Charges

Atom Symbol Charge
1 C 0.725488  
2 N -0.768268  
3 H 0.322556  
4 H 0.346796  
5 N -0.768268  
6 H 0.346796  
7 H 0.322556  
8 O -0.527656  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -442.9687 0.0000
2 B1 -329.7550 561.5441
3 A2 371.3026 0.0000
4 A1 477.7139 3.4137
5 B2 560.7806 14.5766
6 B1 571.9251 10.5729
7 B1 767.1607 13.7751
8 A1 974.5123 7.1645
9 B2 991.2716 12.8896
10 A1 1153.8049 0.2537
11 B2 1435.9668 222.6006
12 B2 1641.9192 269.3246
13 A1 1649.3157 1.9473
14 A1 1823.9196 416.4847
15 B2 3615.4005 51.6210
16 A1 3625.4913 5.3939
17 B2 3747.4353 46.0101
18 A1 3749.5543 36.2373
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower