WebMO Job Summary
634762: CH3O2N anti-carbamic acid (2) C1, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.221275026 Hartree
ZPE
0.050923 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.166113 Hartree
Enthalpy
-245.165169 Hartree
Free Energy
-245.196577 Hartree
C
v
14.149 cal/mol-K
Entropy
66.103 cal/mol-K
Dipole Moment
4.9269 Debye
Server
default (4203579)
CPU time
781.8 sec
Geometry Sequence Energies
Step
Energy
0
-245.216976502
1
-245.220153887
2
-245.220768721
3
-245.220839110
4
-245.220997279
5
-245.221138968
6
-245.221263250
7
-245.221271425
8
-245.221274762
9
-245.221275004
10
-245.221275023
11
-245.221275025
12
-245.221275023
13
-245.221275025
14
-245.221275026
15
-245.221275026
16
-245.221275026
17
-245.221275026
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.33144
0.37797615309
b
10.84797
0.36184932978
c
5.57252
0.18587925918
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
326.3287
71.9028
2
A
433.2288
145.4930
3
A
516.8390
13.7332
4
A
558.0112
135.2625
5
A
609.1077
19.8376
6
A
773.4793
28.5177
7
A
932.6144
52.5427
8
A
1083.5654
16.7845
9
A
1237.4556
35.4697
10
A
1355.3497
417.8203
11
A
1639.0514
64.6724
12
A
1842.1400
477.9014
13
A
3564.4999
28.4872
14
A
3671.4212
38.8265
15
A
3809.5058
45.5348
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.