GENERAL INFO

Title: 000139050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 3 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: -2298.67666240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9190 0.0017 0.0258 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4519 -96.7680 -106.0906 -0.0145 -3.7009 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -2298.67666247 Eh
Zero-point correction 0.095425 Eh
Thermal correction to Energy 0.107983 Eh
Thermal correction to Enthalpy 0.108927 Eh
Thermal correction to Gibbs Free Energy 0.052764 Eh
Sum of electronic and zero-point Energies -2298.581238 Eh
Sum of electronic and thermal Energies -2298.568679 Eh
Sum of electronic and thermal Enthalpies -2298.567735 Eh
Sum of electronic and thermal Free Energies -2298.623898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9190 -0.0010 -0.0247 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3331 -96.7679 -106.0957 -0.0036 3.4915 0.0143

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