WebMO Job Summary
466: C2H4S anti 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-476.837662722 Hartree
Dipole Moment
1.1518 Debye
Server
batch (124689)
CPU time
27.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
49.8436372
1.66260477440
b
5.9125425
0.19722118893
c
5.3089174
0.17708642290
Partial Charges
Atom
Symbol
Charge
1
C
-0.356560
2
H
0.101086
3
C
0.090275
4
S
-0.121580
5
H
0.089077
6
H
0.099131
7
H
0.098571
Quote
ABALONE: AN EXPRESSION OF DISBELIEF.