WebMO Job Summary
395629: H4N2 TS3, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)
Method
B3LYP
Stoichiometry
H
4
N
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.806577439 Hartree
Dipole Moment
3.7066 Debye
Server
class (397202)
CPU time
480.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.806780454
1
-111.808933605
2
-111.806391673
3
-111.806493773
4
-111.806529503
5
-111.806557729
6
-111.806565484
7
-111.806477125
8
-111.806574350
9
-111.806577439
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
141.2135948
4.71037849791
b
21.1425155
0.70523840530
c
20.1792121
0.67310606259
Partial Charges
Atom
Symbol
Charge
1
N
-0.371794
2
N
-0.639249
3
H
0.181089
4
H
0.263986
5
H
0.240550
6
H
0.325417
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