WebMO Job Summary
385436: CHON isocyanic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHNO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-168.742391713 Hartree
ZPE
0.021274 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-168.717885 Hartree
Enthalpy
-168.716941 Hartree
Free Energy
-168.744007 Hartree
C
v
8.771 cal/mol-K
Entropy
56.965 cal/mol-K
Dipole Moment
2.1640 Debye
Server
class (387019)
CPU time
237.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.710954304
1
-168.739450755
2
-168.727796089
3
-168.742282974
4
-168.742359594
5
-168.742389467
6
-168.742391713
7
-168.742391713
8
-168.742391713
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
870.77150
29.04581075218
b
11.10184
0.37031752146
c
10.96208
0.36565562967
Partial Charges
Atom
Symbol
Charge
1
N
-0.305565
2
C
0.336179
3
O
-0.284388
4
H
0.253774
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
577.7080
76.7136
2
A"
634.8909
2.8927
3
A'
811.2716
212.9568
4
A'
1327.7226
0.2652
5
A'
2316.9354
758.8929
6
A'
3669.8757
160.5288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".