WebMO Job Summary
395579: CHON fulminic acid (atoms only), Optimize + Vib Freq - Gaussian
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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 (397152)
CPU time
91.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.632545735
1
-168.632545735
2
-168.632545735
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.5048864
0.38376170224
c
11.5048864
0.38376170224
Partial Charges
Atom
Symbol
Charge
1
C
-0.209903
2
N
0.258468
3
O
-0.243812
4
H
0.195248
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
237.6638
80.4490
2
PI
237.6638
80.4490
3
PI
555.6862
1.5165
4
PI
555.6862
1.5165
5
SG
1275.2748
141.6869
6
SG
2306.6508
410.2610
7
SG
3489.7476
272.3490
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE