WebMO Job Summary
634771: CH3O2N TS9-9 -NH2 inversion of dioxiran-3-amine, 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) Geom=Connectivity freq
Stoichiometry
CH
3
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.07252966 Hartree
ZPE
0.048367 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.020233 Hartree
Enthalpy
-245.019289 Hartree
Free Energy
-245.050111 Hartree
C
v
12.440 cal/mol-K
Entropy
64.869 cal/mol-K
Dipole Moment
3.5788 Debye
Server
default (4203588)
CPU time
217.3 sec
Geometry Sequence Energies
Step
Energy
0
-245.072480051
1
-245.072529660
2
-245.072529660
3
-245.072529660
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.96466
0.66594937488
b
7.60925
0.25381725914
c
6.49094
0.21651445281
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-464.2503
219.7825
2
A"
291.8239
17.9151
3
A'
514.2083
12.4556
4
A"
534.6985
2.0235
5
A"
783.0128
34.8464
6
A'
787.8438
6.6543
7
A'
1024.6574
0.4207
8
A"
1157.0374
1.2660
9
A'
1243.3577
47.6674
10
A'
1288.5649
176.2035
11
A'
1472.6554
104.6978
12
A'
1629.6504
121.4087
13
A'
3123.9687
25.5863
14
A'
3621.7123
40.8535
15
A'
3757.3490
60.0567
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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