WebMO Job Summary
110139: O3S opt, 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
O
3
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-623.759208561 Hartree
ZPE
0.011794 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-623.743819 Hartree
Enthalpy
-623.742875 Hartree
Free Energy
-623.773235 Hartree
C
v
10.424 cal/mol-K
Entropy
63.898 cal/mol-K
Dipole Moment
0.0011 Debye
Server
batch (112204)
CPU time
103.5 sec
Geometry Sequence Energies
Step
Energy
0
-623.652007558
1
-623.707167780
2
-623.759089711
3
-623.759207162
4
-623.759208561
5
-623.759208561
6
-623.759208561
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.97456
0.33271550814
b
9.97348
0.33267948322
c
4.98701
0.16634874784
Partial Charges
Atom
Symbol
Charge
1
S
1.187061
2
O
-0.395574
3
O
-0.395743
4
O
-0.395743
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
454.7422
32.6912
2
B2
497.3648
26.2616
3
A1
498.2226
26.2158
4
A1
1023.0715
0.0005
5
B2
1351.2226
168.5145
6
A1
1352.2478
168.5278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS