WebMO Job Summary

402295: SCl6 (oct), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl6S
Symmetry OH
Basis 6-31G(d)
RB3LYP Energy -3159.16980129 Hartree
ZPE 0.008624 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3159.150953 Hartree
Enthalpy -3159.150009 Hartree
Free Energy -3159.194852 Hartree
Cv 32.138 cal/mol-K
Entropy 94.381 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (413465)
CPU time 160.1 sec

Geometry Sequence Energies

Step Energy  
0 -3159.09816810  
1 -3159.14069080  
2 -3159.16975405  
3 -3159.16980129  
4 -3159.16980129  
5 -3159.16980129  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.73931 0.02466072712
b 0.73931 0.02466072712
c 0.73931 0.02466072712

Partial Charges

Atom Symbol Charge
1 S 0.037806  
2 Cl -0.006301  
3 Cl -0.006301  
4 Cl -0.006301  
5 Cl -0.006301  
6 Cl -0.006301  
7 Cl -0.006301  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 T2U 147.9290 0.0000
2 T2U 147.9290 0.0000
3 T2U 147.9290 0.0000
4 T2G 218.2966 0.0000
5 T2G 218.2966 0.0000
6 T2G 218.2966 0.0000
7 EG 239.0568 0.0000
8 EG 239.0568 0.0000
9 T1U 250.4399 1.5892
10 T1U 250.4399 1.5892
11 T1U 250.4399 1.5892
12 A1G 295.4262 0.0000
13 T1U 387.2615 203.1580
14 T1U 387.2615 203.1580
15 T1U 387.2615 203.1580
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR