WebMO Job Summary
634769: CH3O2N TS7-5 formamide-N-oxide to anti-N-hydroxyformamide, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-245.048540727 Hartree
ZPE
0.044814 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-244.999349 Hartree
Enthalpy
-244.998405 Hartree
Free Energy
-245.030337 Hartree
C
v
13.257 cal/mol-K
Entropy
67.206 cal/mol-K
Dipole Moment
1.8884 Debye
Server
default (4203586)
CPU time
282.1 sec
Geometry Sequence Energies
Step
Energy
0
-245.048540727
1
-245.048540727
2
-245.048540727
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
42.87558
1.43017540488
b
4.43297
0.14786796271
c
4.17481
0.13925667203
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-1522.0205
994.1026
2
A
143.1803
27.2907
3
A
311.7816
28.3799
4
A
523.3539
7.8721
5
A
696.3528
42.0037
6
A
835.0387
3.8005
7
A
1030.9767
17.9050
8
A
1119.2446
66.2538
9
A
1164.8493
86.2419
10
A
1328.0080
22.6698
11
A
1395.1177
15.4772
12
A
1809.3722
278.5303
13
A
2781.6528
163.2487
14
A
3038.1632
17.2895
15
A
3493.7841
40.2417
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch