GENERAL INFO

Title: 000139985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 2 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: -1736.99304060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1951 0.0729 0.7804 4.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7310 -65.7129 -69.6603 0.3811 1.6284 0.1852

JOB |

Energies

Energy Value Units
SCF Done: -1736.99302940 Eh
Zero-point correction 0.046898 Eh
Thermal correction to Energy 0.055255 Eh
Thermal correction to Enthalpy 0.056199 Eh
Thermal correction to Gibbs Free Energy 0.012227 Eh
Sum of electronic and zero-point Energies -1736.946132 Eh
Sum of electronic and thermal Energies -1736.937774 Eh
Sum of electronic and thermal Enthalpies -1736.936830 Eh
Sum of electronic and thermal Free Energies -1736.980802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 0.2285 3.1181 4.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7513 -69.8997 -60.9202 0.3587 4.3782 0.6781

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