WebMO Job Summary
254251: SBr2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
Br
2
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-5541.59439481 Hartree
ZPE
0.002137 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-5541.588128 Hartree
Enthalpy
-5541.587184 Hartree
Free Energy
-5541.621890 Hartree
C
v
10.797 cal/mol-K
Entropy
73.045 cal/mol-K
Dipole Moment
0.0841 Debye
Server
batch (259598)
CPU time
148.8 sec
Geometry Sequence Energies
Step
Energy
0
-5541.59183692
1
-5541.59427666
2
-5541.59439054
3
-5541.59439481
4
-5541.59439481
5
-5541.59439481
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.39394
0.34670451916
b
1.03668
0.03457992262
c
0.94266
0.03144375300
Partial Charges
Atom
Symbol
Charge
1
S
0.240018
2
Br
-0.120009
3
Br
-0.120009
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
121.3110
0.0914
2
A1
404.0167
2.7641
3
B2
412.7570
42.4081
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981