GENERAL INFO

Title: 000073907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 2 O 1 P 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: -1813.35337772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6418 -1.0134 0.3091 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4106 -73.6806 -73.9529 -1.6270 1.4782 -0.0699

JOB |

Energies

Energy Value Units
SCF Done: -1813.35328319 Eh
Zero-point correction 0.073657 Eh
Thermal correction to Energy 0.083065 Eh
Thermal correction to Enthalpy 0.084009 Eh
Thermal correction to Gibbs Free Energy 0.037023 Eh
Sum of electronic and zero-point Energies -1813.279626 Eh
Sum of electronic and thermal Energies -1813.270218 Eh
Sum of electronic and thermal Enthalpies -1813.269274 Eh
Sum of electronic and thermal Free Energies -1813.316260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7060 0.7803 0.2101 3.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4980 -73.8882 -74.0477 -1.5530 -1.1725 -0.1082

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