GENERAL INFO

Title: 000174186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 4 O 2 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: -2986.70317981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6182 -0.0660 -1.4637 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3676 -135.7420 -145.2081 -0.1429 -3.6968 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -2986.70315059 Eh
Zero-point correction 0.147933 Eh
Thermal correction to Energy 0.166914 Eh
Thermal correction to Enthalpy 0.167858 Eh
Thermal correction to Gibbs Free Energy 0.094917 Eh
Sum of electronic and zero-point Energies -2986.555217 Eh
Sum of electronic and thermal Energies -2986.536236 Eh
Sum of electronic and thermal Enthalpies -2986.535292 Eh
Sum of electronic and thermal Free Energies -2986.608233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6609 -1.3543 0.0424 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9062 -144.4135 -135.7381 -2.1401 0.0988 0.0884

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