WebMO Job Summary
385409: O2S sulfur dioxide C2v, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
O
2
S
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-548.693461111 Hartree
ZPE
0.006817 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-548.683563 Hartree
Enthalpy
-548.682619 Hartree
Free Energy
-548.710831 Hartree
C
v
7.566 cal/mol-K
Entropy
59.378 cal/mol-K
Dipole Moment
1.7619 Debye
Server
class (386992)
CPU time
143.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-548.689868907
1
-548.693048884
2
-548.693435663
3
-548.693461111
4
-548.693461111
5
-548.693461111
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
58.56393
1.95348243217
b
10.17883
0.33952922191
c
8.67163
0.28925444148
Partial Charges
Atom
Symbol
Charge
1
S
0.808397
2
O
-0.404198
3
O
-0.404198
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
508.4650
31.4099
2
A1
1147.5107
33.3628
3
B2
1336.5442
224.3328
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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