WebMO Job Summary
513724: DMSO C2H6OS, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-553.186935765 Hartree
ZPE
0.079855 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.101414 Hartree
Enthalpy
-553.100470 Hartree
Free Energy
-553.135440 Hartree
C
v
18.942 cal/mol-K
Entropy
73.600 cal/mol-K
Dipole Moment
3.9274 Debye
Server
batch (526764)
CPU time
275.3 sec
Geometry Sequence Energies
Step
Energy
0
-553.147396767
1
-553.177089738
2
-553.178695046
3
-553.186572507
4
-553.186914564
5
-553.186933173
6
-553.186935619
7
-553.186935765
8
-553.186935765
9
-553.186935765
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.75187
0.22521814074
b
6.71640
0.22403498890
c
4.05329
0.13520320114
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
178.9908
0.0000
2
A'
226.8170
0.4911
3
A'
283.6001
0.6629
4
A"
296.1965
7.1000
5
A'
360.7303
7.4562
6
A'
634.5170
10.0909
7
A"
664.4444
20.4425
8
A"
905.1092
2.1611
9
A"
944.7537
5.8358
10
A'
972.0540
12.9341
11
A'
1038.8231
22.8998
12
A'
1102.3410
111.4199
13
A"
1347.3866
0.7662
14
A'
1370.8228
6.5056
15
A"
1470.8607
9.3779
16
A'
1483.8384
3.0949
17
A"
1488.8612
0.4640
18
A'
1506.8314
19.9456
19
A"
3059.8719
4.6286
20
A'
3062.3012
7.2525
21
A"
3156.2541
0.0579
22
A'
3160.3424
14.3708
23
A"
3168.1209
3.2767
24
A'
3168.6054
4.7227
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MUD THROWN IS GROUND LOST -- FROM A TEA BAG