WebMO Job Summary
634730: CH3O2N syn-carbamic acid (1) 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
-245.232895033 Hartree
ZPE
0.051026 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.177525 Hartree
Enthalpy
-245.176581 Hartree
Free Energy
-245.208220 Hartree
C
v
14.256 cal/mol-K
Entropy
66.591 cal/mol-K
Dipole Moment
2.5156 Debye
Server
default (4203548)
CPU time
705.4 sec
Geometry Sequence Energies
Step
Energy
0
-245.226263839
1
-245.230914453
2
-245.232434542
3
-245.232501709
4
-245.232729736
5
-245.232832067
6
-245.232886115
7
-245.232894087
8
-245.232894907
9
-245.232895008
10
-245.232895031
11
-245.232895033
12
-245.232895033
13
-245.232895033
14
-245.232895033
15
-245.232895033
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.59692
0.38683161269
b
10.83133
0.36129427912
c
5.60549
0.18697902000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
233.9844
228.7412
2
A
464.1069
48.7058
3
A
495.7228
21.0915
4
A
574.3345
59.2975
5
A
587.3302
39.6747
6
A
782.0149
27.6147
7
A
947.9427
51.4257
8
A
1082.3085
67.0800
9
A
1233.3297
192.9584
10
A
1420.0074
137.5953
11
A
1619.4440
104.2282
12
A
1810.7196
579.1856
13
A
3609.5354
52.7998
14
A
3737.4689
68.9980
15
A
3799.5498
95.3457
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979