WebMO Job Summary
385411: O3S sulfur trioxide D3h, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
O
3
S
Symmetry
D3H
Basis
6-311+G(2d,p)
RB3LYP Energy
-623.900426161 Hartree
ZPE
0.011944 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-623.884926 Hartree
Enthalpy
-623.883982 Hartree
Free Energy
-623.913205 Hartree
C
v
10.299 cal/mol-K
Entropy
61.506 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (386994)
CPU time
203 sec
Geometry Sequence Energies
Step
Energy (au)
0
-623.724910930
1
-623.794534557
2
-623.895410115
3
-623.900411276
4
-623.900426161
5
-623.900426161
6
-623.900426161
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.22434
0.34104727211
b
10.22434
0.34104727211
c
5.11217
0.17052363605
Partial Charges
Atom
Symbol
Charge
1
S
1.128040
2
O
-0.376013
3
O
-0.376013
4
O
-0.376013
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2"
482.9610
30.8094
2
E'
508.0068
27.3938
3
E'
508.0077
27.3937
4
A1'
1038.1982
0.0000
5
E'
1352.8550
201.7638
6
E'
1352.8589
201.7705
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME