WebMO Job Summary
379273: CHN hydrogen cyanide to hydrogen isocyanide Transition State, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry
CHN
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-93.3428995138 Hartree
ZPE
0.010629 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.329437 Hartree
Enthalpy
-93.328493 Hartree
Free Energy
-93.353276 Hartree
C
v
5.972 cal/mol-K
Entropy
52.160 cal/mol-K
Dipole Moment
1.2647 Debye
Server
batch (390457)
CPU time
127.7 sec
Geometry Sequence Energies
Step
Energy
0
-93.2999826070
1
-93.2932377865
2
-93.3149040251
3
-93.3282290061
4
-93.3391102809
5
-93.3443649032
6
-93.3429693153
7
-93.3428808042
8
-93.3428995940
9
-93.3428995138
10
-93.3428995138
11
-93.3428995138
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
412.66740
13.76510278988
b
54.65182
1.82298848892
c
48.26042
1.60979433312
Partial Charges
Atom
Symbol
Charge
1
C
-0.022377
2
N
-0.242941
3
H
0.265318
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-1146.1792
65.9830
2
A'
2066.6058
9.6863
3
A'
2599.1942
108.7674
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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