WebMO Job Summary
110388: 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
C2V
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
-548.604900 Hartree
C
v
7.585 cal/mol-K
Entropy
59.464 cal/mol-K
Dipole Moment
1.7768 Debye
Server
batch (112453)
CPU time
42.1 sec
Geometry Sequence Energies
Step
Energy
0
-548.587464022
1
-548.587464022
2
-548.587464022
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.46813
1.91693047862
b
9.92056
0.33091426203
c
8.46011
0.28219889374
Partial Charges
Atom
Symbol
Charge
1
S
0.818668
2
O
-0.409334
3
O
-0.409334
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
502.0886
33.9338
2
A1
1140.0618
27.6749
3
B2
1337.0124
165.1351
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
E PUR SI MUOVE -- GALILEO GALILEI