WebMO Job Summary
395284: C2H6S ethanethiol, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
6
S
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-478.073171482 Hartree
ZPE
0.074479 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-477.993933 Hartree
Enthalpy
-477.992989 Hartree
Free Energy
-478.025552 Hartree
C
v
15.041 cal/mol-K
Entropy
68.535 cal/mol-K
Dipole Moment
1.7171 Debye
Server
class (396857)
CPU time
354.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-478.067881527
1
-478.072687898
2
-478.073108491
3
-478.073169884
4
-478.073171482
5
-478.073171482
6
-478.073171482
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.70211
0.95739933524
b
5.37290
0.17922065271
c
4.79711
0.16001436567
Partial Charges
Atom
Symbol
Charge
1
C
-0.488665
2
C
-0.044534
3
S
-0.178702
4
H
0.088957
5
H
0.122139
6
H
0.122139
7
H
0.118899
8
H
0.129884
9
H
0.129884
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
172.1648
15.4013
2
A"
248.2212
1.0958
3
A'
301.3408
2.1855
4
A'
653.4950
1.8287
5
A"
792.0806
3.7153
6
A'
863.6026
1.3590
7
A'
989.2602
4.1955
8
A"
1045.8454
0.6278
9
A'
1110.6163
1.6372
10
A"
1270.6156
0.6973
11
A'
1300.8366
38.9249
12
A'
1416.9643
3.4472
13
A'
1491.4277
2.6940
14
A"
1493.9174
9.8448
15
A'
1504.4001
3.3125
16
A'
2668.0585
4.3326
17
A'
3029.1041
21.6625
18
A'
3053.8838
18.4165
19
A"
3085.1327
2.3160
20
A'
3090.8438
25.7480
21
A"
3110.5902
23.6570
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS)