WebMO Job Summary
54325: CH4ON2 Urea C2 (nonplanar), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
N
2
O
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-225.260450773 Hartree
ZPE
0.064117 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-225.191997 Hartree
Enthalpy
-225.191053 Hartree
Free Energy
-225.221925 Hartree
C
v
15.094 cal/mol-K
Entropy
64.977 cal/mol-K
Dipole Moment
3.4921 Debye
Server
batch (55836)
CPU time
143.2 sec
Geometry Sequence Energies
Step
Energy
0
-225.254091286
1
-225.259998506
2
-225.260270145
3
-225.260428738
4
-225.260446812
5
-225.260450773
6
-225.260450773
7
-225.260450773
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.07525
0.36943057453
b
10.30820
0.34384454061
c
5.39347
0.17990679405
Partial Charges
Atom
Symbol
Charge
1
C
0.657480
2
N
-0.743315
3
H
0.324772
4
H
0.339920
5
N
-0.743315
6
H
0.339920
7
H
0.324772
8
O
-0.500235
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
394.0783
70.4363
2
B
455.5178
71.7373
3
A
471.6005
2.7882
4
B
554.5360
113.5863
5
B
587.1764
211.3668
6
A
626.0641
97.0329
7
B
788.2590
130.9396
8
A
955.0441
6.2739
9
B
1063.5225
25.0378
10
A
1196.3325
3.4272
11
B
1426.9510
201.9132
12
A
1659.2778
0.0063
13
B
1661.5293
180.9095
14
A
1840.1619
355.7513
15
B
3557.5237
33.4368
16
A
3562.0710
1.6546
17
B
3672.1321
26.6614
18
A
3672.2485
21.9632
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5