WebMO Job Summary
388572: C2H6OS DMSO dimethylsulfoxide, 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
OS
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-553.186928078 Hartree
ZPE
0.079849 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.101414 Hartree
Enthalpy
-553.100470 Hartree
Free Energy
-553.135432 Hartree
C
v
18.950 cal/mol-K
Entropy
73.585 cal/mol-K
Dipole Moment
3.9276 Debye
Server
batch (399757)
CPU time
1442 sec
Geometry Sequence Energies
Step
Energy
0
-553.147398981
1
-553.177079083
2
-553.178717933
3
-553.186574022
4
-553.186906403
5
-553.186925438
6
-553.186928078
7
-553.186928078
8
-553.186928078
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.75533
0.22533355392
b
6.71300
0.22392157711
c
4.05367
0.13521587658
Partial Charges
Atom
Symbol
Charge
1
C
-0.627265
2
S
0.750288
3
C
-0.627265
4
H
0.198569
5
H
0.172763
6
H
0.193174
7
O
-0.624771
8
H
0.198569
9
H
0.193174
10
H
0.172763
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
180.6912
0.0000
2
A'
229.1697
0.4775
3
A'
282.7916
0.6978
4
A"
295.2966
7.0812
5
A'
358.7473
7.4485
6
A'
634.5336
9.9996
7
A"
664.3309
20.3729
8
A"
904.1066
2.0576
9
A"
943.3618
5.9780
10
A'
970.9010
12.9448
11
A'
1038.2205
22.6615
12
A'
1102.7051
111.6096
13
A"
1345.7382
0.7639
14
A'
1368.7164
6.5810
15
A"
1470.8574
9.2360
16
A'
1484.1187
3.1624
17
A"
1488.8623
0.6008
18
A'
1506.6246
19.9026
19
A"
3060.5140
4.6235
20
A'
3062.8970
7.2587
21
A"
3157.0626
0.0743
22
A'
3161.2137
14.3691
23
A"
3168.8135
3.2932
24
A'
3169.2629
4.7013
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.