WebMO Job Summary
395654: 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) freq
Method
B3LYP
Stoichiometry
H
4
N
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.806577439 Hartree
ZPE
0.046329 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.756752 Hartree
Enthalpy
-111.755807 Hartree
Free Energy
-111.783154 Hartree
C
v
9.865 cal/mol-K
Entropy
57.555 cal/mol-K
Dipole Moment
3.7066 Debye
Server
class (397227)
CPU time
128.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.806577439
1
-111.806577439
2
-111.806577439
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
141.21357
4.71037767068
b
21.14253
0.70523888896
c
20.17923
0.67310665967
Partial Charges
Atom
Symbol
Charge
1
N
-0.371793
2
N
-0.639249
3
H
0.181089
4
H
0.263987
5
H
0.240550
6
H
0.325417
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-1487.4640
988.5400
2
A
330.7271
40.7746
3
A
613.9608
24.7483
4
A
869.2007
65.8206
5
A
927.9004
31.3064
6
A
1353.0996
5.3382
7
A
1434.4507
37.3403
8
A
1556.7832
18.6288
9
A
2676.4190
88.8104
10
A
3404.9747
19.2517
11
A
3523.4035
16.3860
12
A
3645.1940
41.7639
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI