WebMO Job Summary
465: C2H4S syn vinyl mercaptan, Molecular Energy - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) SP
Method
B3LYP
Stoichiometry
C
2
H
4
S
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-476.83824543 Hartree
Dipole Moment
0.8035 Debye
Server
batch (124688)
CPU time
27.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
50.3043108
1.67797119166
b
5.8659614
0.19566741069
c
5.2533686
0.17523351438
Partial Charges
Atom
Symbol
Charge
1
C
-0.414114
2
H
0.086810
3
C
0.151306
4
S
-0.116796
5
H
0.088657
6
H
0.105874
7
H
0.098263
Quote
ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU