WebMO Job Summary
395537: CHON fulminic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHNO
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-168.632545735 Hartree
ZPE
0.019725 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-168.609067 Hartree
Enthalpy
-168.608123 Hartree
Free Energy
-168.634934 Hartree
C
v
10.953 cal/mol-K
Entropy
56.429 cal/mol-K
Dipole Moment
3.2972 Debye
Server
class (397110)
CPU time
181.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.580548501
1
-168.618780782
2
-168.624722005
3
-168.632537657
4
-168.632545399
5
-168.632545735
6
-168.632545735
7
-168.632545735
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.5048917
0.38376187903
c
11.5048917
0.38376187903
Partial Charges
Atom
Symbol
Charge
1
C
-0.209903
2
N
0.258468
3
O
-0.243812
4
H
0.195247
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
237.6611
80.4491
2
PI
237.6611
80.4491
3
PI
555.6861
1.5165
4
PI
555.6861
1.5165
5
SG
1275.2776
141.6862
6
SG
2306.6512
410.2632
7
SG
3489.7479
272.3489
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT)