WebMO Job Summary
557163: N3(-1) azide in DMSO, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiMethylSulfoxide) Geom=Connectivity
Stoichiometry
N
3
(1-)
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-164.314564851 Hartree
ZPE
0.011026 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-164.300914 Hartree
Enthalpy
-164.299970 Hartree
Free Energy
-164.324086 Hartree
C
v
6.887 cal/mol-K
Entropy
50.757 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (570226)
CPU time
205.2 sec
Geometry Sequence Energies
Step
Energy
0
-164.292668025
1
-164.314428211
2
-164.314564851
3
-164.314564851
4
-164.314564851
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.7880923
0.42656484374
c
12.7880923
0.42656484374
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
664.9586
27.0476
2
PIU
664.9586
27.0476
3
SGG
1372.4508
0.0000
4
SGU
2137.5551
1222.5330
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner