WebMO Job Summary
110069: O2S opt, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
O
2
S
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-548.587464022 Hartree
ZPE
0.006787 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-548.577591 Hartree
Enthalpy
-548.576647 Hartree
Free Energy
-548.605555 Hartree
C
v
7.585 cal/mol-K
Entropy
60.842 cal/mol-K
Dipole Moment
1.7768 Debye
Server
batch (112134)
CPU time
128 sec
Geometry Sequence Energies
Step
Energy
0
-548.534991036
1
-548.573201572
2
-548.586882112
3
-548.587459608
4
-548.587463324
5
-548.587464022
6
-548.587464022
7
-548.587464022
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.46697
1.91689178518
b
9.92075
0.33092059974
c
8.46023
0.28220289651
Partial Charges
Atom
Symbol
Charge
1
S
0.818665
2
O
-0.409344
3
O
-0.409321
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
502.0899
33.9343
2
A'
1140.0886
27.6750
3
A'
1337.0392
165.1364
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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