WebMO Job Summary
110147: O3S(-2), 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
3
S(2-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-623.648220875 Hartree
ZPE
0.009717 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-623.634795 Hartree
Enthalpy
-623.633851 Hartree
Free Energy
-623.665147 Hartree
C
v
11.188 cal/mol-K
Entropy
65.868 cal/mol-K
Dipole Moment
1.3179 Debye
Server
batch (112212)
CPU time
136.2 sec
Geometry Sequence Energies
Step
Energy
0
-623.594453222
1
-623.627869917
2
-623.644371621
3
-623.648153589
4
-623.648216605
5
-623.648219690
6
-623.648220875
7
-623.648220875
8
-623.648220875
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.79743
0.29345067780
b
8.79443
0.29335060857
c
4.93155
0.16449880137
Partial Charges
Atom
Symbol
Charge
1
S
0.507948
2
O
-0.835906
3
O
-0.836021
4
O
-0.836021
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
428.4333
5.5452
2
A'
428.4781
5.5557
3
A'
577.9316
24.1781
4
A'
919.6325
88.8320
5
A"
955.3971
306.2530
6
A'
955.5894
306.2024
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.