GENERAL INFO

Title: 000148813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 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: -1623.77035532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 -2.8636 0.0001 2.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6178 -78.1222 -79.3032 10.9722 -0.0008 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1623.77035572 Eh
Zero-point correction 0.082799 Eh
Thermal correction to Energy 0.093251 Eh
Thermal correction to Enthalpy 0.094195 Eh
Thermal correction to Gibbs Free Energy 0.045298 Eh
Sum of electronic and zero-point Energies -1623.687557 Eh
Sum of electronic and thermal Energies -1623.677105 Eh
Sum of electronic and thermal Enthalpies -1623.676161 Eh
Sum of electronic and thermal Free Energies -1623.725058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 2.8637 -0.0001 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7446 -77.5217 -79.3032 -12.4015 0.0008 0.0014

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