WebMO Job Summary
110393: O3S(-2), 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(2-)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-623.648195182 Hartree
ZPE
0.009713 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-623.634773 Hartree
Enthalpy
-623.633829 Hartree
Free Energy
-623.664089 Hartree
C
v
11.191 cal/mol-K
Entropy
63.687 cal/mol-K
Dipole Moment
1.3173 Debye
Server
batch (112458)
CPU time
50.5 sec
Geometry Sequence Energies
Step
Energy
0
-623.648195182
1
-623.648195182
2
-623.648195182
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.79731
0.29344667503
b
8.79731
0.29344667503
c
4.93239
0.16452682075
Partial Charges
Atom
Symbol
Charge
1
S
0.507679
2
O
-0.835893
3
O
-0.835893
4
O
-0.835893
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
428.1648
5.5182
2
E
428.1651
5.5192
3
A1
577.7331
24.0991
4
A1
919.2624
88.9606
5
E
955.0429
306.2717
6
E
955.0571
306.2384
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY