WebMO Job Summary
395622: H2N2 TS1 diazine formation, Transition State Optimization - Gaussian
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Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
H
2
N
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-110.554945412 Hartree
ZPE
0.018731 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-110.533146 Hartree
Enthalpy
-110.532202 Hartree
Free Energy
-110.557993 Hartree
C
v
7.802 cal/mol-K
Entropy
54.281 cal/mol-K
Dipole Moment
2.6507 Debye
Server
class (397195)
CPU time
376.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-110.554775065
1
-110.554986027
2
-110.554957446
3
-110.554873623
4
-110.558604359
5
-110.554894183
6
-110.554952135
7
-110.554945412
8
-110.554945412
9
-110.554945412
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
285.32970
9.51757432137
b
36.32153
1.21155582907
c
32.22003
1.07474451542
Partial Charges
Atom
Symbol
Charge
1
N
0.273270
2
N
-0.402937
3
H
0.422825
4
H
-0.293157
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
-1901.0840
511.4599
2
A"
691.3550
113.2917
3
A'
728.5459
288.6562
4
A'
1196.8537
542.6501
5
A'
2007.7544
414.4112
6
A'
3597.6457
165.0870
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney