WebMO Job Summary

54329: CH5ON2(+1) N-protonated urea Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH5N2O(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -225.588544793 Hartree
ZPE 0.076529 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.506898 Hartree
Enthalpy -225.505954 Hartree
Free Energy -225.539455 Hartree
Cv 16.780 cal/mol-K
Entropy 70.509 cal/mol-K
Dipole Moment 6.0193 Debye
Server batch (55840)
CPU time 200.4 sec

Geometry Sequence Energies

Step Energy  
0 -225.538197527  
1 -225.577742034  
2 -225.587261112  
3 -225.588183884  
4 -225.588464234  
5 -225.588540961  
6 -225.588544448  
7 -225.588544793  
8 -225.588544793  
9 -225.588544793  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.46622 0.34911552044
b 8.87990 0.29620158090
c 4.93627 0.16465624362

Partial Charges

Atom Symbol Charge
1 N -0.805931  
2 C 0.703222  
3 N -0.703964  
4 H 0.393286  
5 H 0.425277  
6 O -0.338160  
7 H 0.450377  
8 H 0.437946  
9 H 0.437946  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 92.8646 0.1854
2 A" 319.6226 137.3631
3 A' 411.6568 7.2787
4 A' 496.9317 6.5559
5 A" 538.3343 153.9901
6 A' 606.3570 94.2943
7 A" 641.7812 5.1035
8 A' 973.3703 4.7054
9 A" 994.5393 25.2948
10 A' 1143.5411 9.4393
11 A' 1307.0629 185.4915
12 A' 1469.8084 192.9962
13 A' 1653.2679 152.6840
14 A' 1669.6980 13.0026
15 A" 1684.1904 61.6513
16 A' 2011.7884 397.0340
17 A' 3371.5065 78.1105
18 A' 3478.4662 130.5733
19 A" 3480.8792 127.2038
20 A' 3566.1933 156.0240
21 A' 3680.4749 122.4856
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown