WebMO Job Summary
701356: C2H6S dimethylsulfide, Optimize + Vib Freq - Gaussian
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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
C2V
Basis
6-31G(d)
RB3LYP Energy
-478.013823014 Hartree
ZPE
0.076343 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-477.932597 Hartree
Enthalpy
-477.931653 Hartree
Free Energy
-477.963882 Hartree
C
v
15.100 cal/mol-K
Entropy
67.830 cal/mol-K
Dipole Moment
1.7220 Debye
Server
batch (714979)
CPU time
190.3 sec
Geometry Sequence Energies
Step
Energy
0
-478.007766985
1
-478.013477822
2
-478.013786893
3
-478.013822178
4
-478.013823014
5
-478.013823014
6
-478.013823014
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
17.61353
0.58752411977
b
7.39470
0.24666064148
c
5.57909
0.18609841079
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
181.4122
1.0978
2
A2
184.4997
0.0000
3
A1
261.4787
0.0620
4
A1
686.9017
3.2917
5
B2
739.1227
0.1294
6
B2
929.0546
0.2293
7
A2
970.7682
0.0000
8
B1
1007.7765
8.4943
9
A1
1071.5813
19.6307
10
B2
1377.1423
7.1472
11
A1
1402.9266
3.2510
12
A2
1494.7124
0.0000
13
B1
1504.0608
15.8126
14
B2
1509.7967
19.9784
15
A1
1518.4043
0.0207
16
A1
3052.3801
33.5967
17
B2
3054.4763
28.4432
18
B1
3126.6817
36.2354
19
A2
3132.5168
0.0000
20
A1
3151.9560
13.2019
21
B2
3152.9649
4.7778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810)