WebMO Job Summary
110384: O3S opt, 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
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-623.75919203 Hartree
ZPE
0.011794 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-623.743802 Hartree
Enthalpy
-623.742858 Hartree
Free Energy
-623.772181 Hartree
C
v
10.424 cal/mol-K
Entropy
61.716 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (112449)
CPU time
58.8 sec
Geometry Sequence Energies
Step
Energy
0
-623.759192030
1
-623.759192030
2
-623.759192030
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.97515
0.33273518842
b
9.97515
0.33273518842
c
4.98758
0.16636776099
Partial Charges
Atom
Symbol
Charge
1
S
1.186949
2
O
-0.395650
3
O
-0.395650
4
O
-0.395650
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2"
454.5409
32.6960
2
E'
497.6233
26.2386
3
E'
497.6271
26.2420
4
A1'
1023.2191
0.0000
5
E'
1352.0289
168.5791
6
E'
1352.0435
168.5446
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN