WebMO Job Summary
635201: CH3O2N TS7-8 formamide-N-oxide, 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
-245.073026952 Hartree
ZPE
0.048561 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.020753 Hartree
Enthalpy
-245.019809 Hartree
Free Energy
-245.050545 Hartree
C
v
11.198 cal/mol-K
Entropy
64.690 cal/mol-K
Dipole Moment
5.9545 Debye
Server
default (4204264)
CPU time
355 sec
Geometry Sequence Energies
Step
Energy
0
-245.073026754
1
-245.073021746
2
-245.073026952
3
-245.073026952
4
-245.073026952
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
21.74169
0.72522471529
b
5.96377
0.19892995440
c
4.94934
0.16509221189
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-247.5509
5.0361
2
A
275.4580
12.4266
3
A
579.9944
24.4566
4
A
733.3963
32.8782
5
A
875.3988
21.4834
6
A
991.9632
64.4653
7
A
1078.7996
21.9186
8
A
1272.4546
24.3927
9
A
1359.9174
14.6545
10
A
1403.9455
41.1639
11
A
1606.2235
14.0267
12
A
1898.4843
189.1463
13
A
2936.9501
74.6789
14
A
3126.9702
58.8109
15
A
3175.8669
30.2659
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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