WebMO Job Summary
467: C2H4S thiacetaldehyde, Molecular Energy - Gaussian
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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
-476.843002922 Hartree
Dipole Moment
2.4901 Debye
Server
batch (124690)
CPU time
23.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
48.9774732
1.63371265330
b
5.7748811
0.19262929890
c
5.3345482
0.17794137436
Partial Charges
Atom
Symbol
Charge
1
C
-0.509655
2
C
0.164888
3
S
-0.192888
4
H
0.114015
5
H
0.147317
6
H
0.138162
7
H
0.138162
Quote
IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951