WebMO Job Summary
379200: C2H6S ethanethiol, Optimize + Vib Freq 12 proc + 10 - 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
C
2
H
6
S
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-478.012895503 Hartree
ZPE
0.075332 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-477.932819 Hartree
Enthalpy
-477.931875 Hartree
Free Energy
-477.964442 Hartree
C
v
14.898 cal/mol-K
Entropy
68.543 cal/mol-K
Dipole Moment
1.7999 Debye
Server
batch (390384)
CPU time
405.8 sec
Geometry Sequence Energies
Step
Energy
0
-478.012894093
1
-478.012895503
2
-478.012895503
3
-478.012895503
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.54705
0.95222709038
b
5.35637
0.17866927126
c
4.78096
0.15947565966
Partial Charges
Atom
Symbol
Charge
1
C
-0.451598
2
C
-0.388920
3
S
-0.088257
4
H
0.089049
5
H
0.175143
6
H
0.175143
7
H
0.156455
8
H
0.166493
9
H
0.166493
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
161.4361
20.5152
2
A"
258.2667
0.8719
3
A'
302.3342
2.7377
4
A'
666.0840
1.9605
5
A"
800.7592
4.2921
6
A'
866.1640
2.5052
7
A'
1002.1756
3.6896
8
A"
1062.0296
0.3704
9
A'
1125.2408
2.1126
10
A"
1286.7702
0.5719
11
A'
1326.4219
48.2124
12
A'
1443.6247
2.9622
13
A'
1519.8779
3.4076
14
A"
1524.9183
7.3522
15
A'
1535.0465
1.9028
16
A'
2674.5605
27.1063
17
A'
3056.5005
20.5179
18
A'
3075.4268
23.9359
19
A"
3115.8539
0.0539
20
A'
3124.2162
26.2929
21
A"
3139.2023
35.4960
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.