WebMO Job Summary
634779: CH3O2N syn-formamide-N-oxide Cs (8), Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
CH
3
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.075547386 Hartree
ZPE
0.048614 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.022661 Hartree
Enthalpy
-245.021717 Hartree
Free Energy
-245.053481 Hartree
C
v
13.011 cal/mol-K
Entropy
66.854 cal/mol-K
Dipole Moment
6.0580 Debye
Server
default (4203596)
CPU time
224.9 sec
Geometry Sequence Energies
Step
Energy
0
-245.075547386
1
-245.075547386
2
-245.075547386
3
-245.075547386
4
-245.075547386
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
21.56711
0.71940135332
b
6.12445
0.20428966228
c
4.89582
0.16330697686
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
193.9857
1.8189
2
A'
267.0896
8.4428
3
A'
688.7883
12.8436
4
A"
711.3094
1.0321
5
A'
758.9909
61.5938
6
A'
1059.9308
102.6919
7
A"
1067.0802
0.4062
8
A"
1281.0808
25.3332
9
A'
1345.1535
26.6036
10
A'
1404.1104
40.1159
11
A'
1583.5928
13.6075
12
A'
1901.2616
224.2944
13
A'
2914.3686
67.8148
14
A"
3079.9018
2.0170
15
A'
3082.2403
110.6280
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON