WebMO Job Summary

395538: CHON isofulminic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.603705049 Hartree
ZPE 0.020259 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -168.579674 Hartree
Enthalpy -168.578729 Hartree
Free Energy -168.606962 Hartree
Cv 9.884 cal/mol-K
Entropy 59.421 cal/mol-K
Dipole Moment 3.5678 Debye
Server class (397111)
CPU time 201.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -168.584491680  
1 -168.601634386  
2 -168.603559622  
3 -168.603700316  
4 -168.603704798  
5 -168.603705049  
6 -168.603705049  
7 -168.603705049  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 608.57140 20.29975684045
b 11.11136 0.37063507448
c 10.91212 0.36398914345

Partial Charges

Atom Symbol Charge
1 O -0.134890  
2 N 0.053921  
3 C -0.225351  
4 H 0.306320  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 252.5498 4.3799
2 A" 308.5692 12.5247
3 A' 978.4368 52.1848
4 A' 1416.3391 58.1441
5 A' 2210.4560 24.4666
6 A' 3726.3960 113.6315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET