GENERAL INFO

Title: 000081064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1929.69921694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3601 0.4815 -0.0425 6.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4851 -90.0633 -100.4741 0.8807 0.2887 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1929.69920119 Eh
Zero-point correction 0.120999 Eh
Thermal correction to Energy 0.132812 Eh
Thermal correction to Enthalpy 0.133757 Eh
Thermal correction to Gibbs Free Energy 0.080668 Eh
Sum of electronic and zero-point Energies -1929.578202 Eh
Sum of electronic and thermal Energies -1929.566389 Eh
Sum of electronic and thermal Enthalpies -1929.565445 Eh
Sum of electronic and thermal Free Energies -1929.618533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3698 0.3265 0.0589 6.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0328 -89.9980 -100.4728 -0.1954 0.3356 -0.0064

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