GENERAL INFO

Title: 000142940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 Si 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1458.38151600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 -2.8347 1.2862 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0761 -88.0514 -92.9076 -6.4394 -3.3415 -1.1125

JOB |

Energies

Energy Value Units
SCF Done: -1458.38153786 Eh
Zero-point correction 0.166396 Eh
Thermal correction to Energy 0.179973 Eh
Thermal correction to Enthalpy 0.180917 Eh
Thermal correction to Gibbs Free Energy 0.124282 Eh
Sum of electronic and zero-point Energies -1458.215142 Eh
Sum of electronic and thermal Energies -1458.201565 Eh
Sum of electronic and thermal Enthalpies -1458.200621 Eh
Sum of electronic and thermal Free Energies -1458.257255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 -1.7851 2.5032 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4830 -88.1732 -90.2785 -7.4706 -0.7971 -3.4099

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