WebMO Job Summary
126954: C4H4S thiophene, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
4
S
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-553.081017508 Hartree
ZPE
0.066371 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.010569 Hartree
Enthalpy
-553.009624 Hartree
Free Energy
-553.041873 Hartree
C
v
15.205 cal/mol-K
Entropy
67.873 cal/mol-K
Dipole Moment
0.5048 Debye
Server
class (127751)
CPU time
671.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-552.936106625
1
-553.022726440
2
-553.067934131
3
-553.079513254
4
-553.080869393
5
-553.081008177
6
-553.081016923
7
-553.081017508
8
-553.081017508
9
-553.081017508
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.02856
0.26780393521
b
5.39795
0.18005623077
c
3.22778
0.10766715152
Partial Charges
Atom
Symbol
Charge
1
C
0.025688
2
C
-0.202019
3
C
-0.201923
4
C
0.025648
5
S
-0.050615
6
H
0.109788
7
H
0.091835
8
H
0.091837
9
H
0.109761
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
460.3691
0.7158
2
A"
578.4253
0.0000
3
A'
613.6124
0.2090
4
A"
685.7235
0.0003
5
A"
720.6669
133.7861
6
A'
746.0988
0.4811
7
A'
834.1043
23.3716
8
A'
877.5278
1.2653
9
A"
877.7874
0.0097
10
A"
914.2376
0.0000
11
A'
1051.5801
3.1296
12
A'
1105.3797
3.6186
13
A'
1106.0007
4.0213
14
A'
1283.2628
10.9726
15
A'
1395.0965
1.1317
16
A'
1438.6516
8.4316
17
A'
1549.5903
0.1231
18
A'
3194.8209
3.4181
19
A'
3207.7216
3.8409
20
A'
3245.2800
0.0397
21
A'
3247.6550
1.1758
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE