WebMO Job Summary
521: O2S C2v, Opt + Ultrafine Anharmonic Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method
B3LYP
Stoichiometry
O
2
S
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-548.693449319 Hartree
ZPE
0.006814 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-548.683567 Hartree
Enthalpy
-548.682623 Hartree
Free Energy
-548.710835 Hartree
C
v
7.567 cal/mol-K
Entropy
59.379 cal/mol-K
Dipole Moment
1.7597 Debye
Server
batch (128186)
CPU time
568.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-548.693461174
1
-548.693461334
2
-548.693461376
3
-548.693461377
4
-548.693461377
5
-548.693461377
6
-548.693461377
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
58.64783
1.95628103493
b
10.17044
0.33924936164
c
8.66738
0.28911267674
Partial Charges
Atom
Symbol
Charge
1
S
0.808076
2
O
-0.403592
3
O
-0.404484
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
508.2665
31.3906
2
A1
1146.7026
33.3691
3
B2
1335.8817
224.3887
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Anharmonic Vibrational Modes
Mode
Frequency (cm
-1
)
IR Intensity
Raman Intensity
1
1133.390
32.44241476
2
504.634
30.94274701
3
1318.907
219.37576888
4
2260.634
0.28543577
5
1008.939
0.00452126
6
2628.514
0.02027947
7
1654.969
0.00012159
8
2482.584
3.22936330
9
1844.148
0.04211829
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON