WebMO Job Summary
485842: SCl2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
Cl
2
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1318.55497328 Hartree
ZPE
0.002677 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1318.548432 Hartree
Enthalpy
-1318.547488 Hartree
Free Energy
-1318.579626 Hartree
C
v
10.353 cal/mol-K
Entropy
67.640 cal/mol-K
Dipole Moment
0.6069 Debye
Server
batch (498873)
CPU time
24.9 sec
Geometry Sequence Energies
Step
Energy
0
-1318.55222445
1
-1318.55459371
2
-1318.55496555
3
-1318.55497312
4
-1318.55497328
5
-1318.55497328
6
-1318.55497328
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
14.42311
0.48110316371
b
2.70830
0.09033916390
c
2.28014
0.07605728360
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
194.6800
0.8971
2
B2
483.5178
80.4541
3
A1
496.6664
12.5681
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR