GENERAL INFO

Title: 000292336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2OPS
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: -1965.57250618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0561 0.3389 0.1996 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8419 -91.6437 -95.3775 -1.5210 -1.6774 -5.2987

JOB |

Energies

Energy Value Units
SCF Done: -1965.57255496 Eh
Zero-point correction 0.097269 Eh
Thermal correction to Energy 0.109176 Eh
Thermal correction to Enthalpy 0.110120 Eh
Thermal correction to Gibbs Free Energy 0.056167 Eh
Sum of electronic and zero-point Energies -1965.475286 Eh
Sum of electronic and thermal Energies -1965.463379 Eh
Sum of electronic and thermal Enthalpies -1965.462434 Eh
Sum of electronic and thermal Free Energies -1965.516388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0537 0.3901 0.1479 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5174 -88.0787 -99.3272 -0.3980 1.5868 -0.5804

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