WebMO Job Summary

199611: N3(-1) azide (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry N3(1-)
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -164.388796724 Hartree
ZPE 0.010595 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -164.375563 Hartree
Enthalpy -164.374619 Hartree
Free Energy -164.398740 Hartree
Cv 6.957 cal/mol-K
Entropy 50.767 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (200664)
CPU time 29.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -164.388778463  
1 -164.388796230  
2 -164.388796724  
3 -164.388796724  
4 -164.388796724  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.9948101 0.43346020733
c 12.9948101 0.43346020733

Partial Charges

Atom Symbol Charge
1 N 0.770685  
2 N -0.885343  
3 N -0.885343  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 PIU 650.5974 6.6051
2 PIU 650.5974 6.6051
3 SGG 1353.4650 0.0000
4 SGU 1996.1297 2617.1696
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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