WebMO Job Summary
122279: OSCl2 thionyl chloride, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
Cl
2
OS
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-1393.90441769 Hartree
ZPE
0.006662 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1393.892942 Hartree
Enthalpy
-1393.891998 Hartree
Free Energy
-1393.927194 Hartree
C
v
14.059 cal/mol-K
Entropy
74.078 cal/mol-K
Dipole Moment
1.4427 Debye
Server
class (123048)
CPU time
132 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1393.82516642
1
-1393.88857142
2
-1393.89361799
3
-1393.90327500
4
-1393.90436341
5
-1393.90441509
6
-1393.90441769
7
-1393.90441769
8
-1393.90441769
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.91284
0.16387470295
b
2.61847
0.08734275764
c
1.83824
0.06131708624
Partial Charges
Atom
Symbol
Charge
1
S
0.521506
2
O
-0.364247
3
Cl
-0.078629
4
Cl
-0.078629
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
173.5156
0.0302
2
A"
270.3584
6.3863
3
A'
326.8177
8.0676
4
A"
435.7630
191.7699
5
A'
477.4814
67.9339
6
A'
1240.3797
178.2063
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934