WebMO Job Summary
634804: CH3O2N TS7-3 formamide-N-oxide to syn-N-hydroxyformamide, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.041860249 Hartree
ZPE
0.044920 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-244.992667 Hartree
Enthalpy
-244.991723 Hartree
Free Energy
-245.023478 Hartree
C
v
13.124 cal/mol-K
Entropy
66.835 cal/mol-K
Dipole Moment
5.0744 Debye
Server
default (4203614)
CPU time
272.1 sec
Geometry Sequence Energies
Step
Energy
0
-245.041860249
1
-245.041860249
2
-245.041860249
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
21.13278
0.70491366397
b
5.95397
0.19860306159
c
4.76449
0.15892627959
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-1470.2453
809.0878
2
A
219.9616
6.3257
3
A
261.5035
0.5222
4
A
594.5363
14.8563
5
A
728.4537
62.5999
6
A
835.2877
3.4170
7
A
973.4195
27.7797
8
A
1047.8272
6.7308
9
A
1178.4795
30.2265
10
A
1384.0556
97.7096
11
A
1399.4586
8.1341
12
A
1836.5817
252.4878
13
A
2831.3683
182.9802
14
A
2956.1902
54.4857
15
A
3470.6283
22.1778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU