GENERAL INFO

Title: 000019016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1890.44115867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4502 0.4969 -0.0001 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2941 -83.1002 -94.3176 0.6526 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1890.44113935 Eh
Zero-point correction 0.094167 Eh
Thermal correction to Energy 0.104918 Eh
Thermal correction to Enthalpy 0.105862 Eh
Thermal correction to Gibbs Free Energy 0.055225 Eh
Sum of electronic and zero-point Energies -1890.346972 Eh
Sum of electronic and thermal Energies -1890.336222 Eh
Sum of electronic and thermal Enthalpies -1890.335277 Eh
Sum of electronic and thermal Free Energies -1890.385915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4638 0.3138 -0.0001 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7064 -83.0392 -94.3176 0.0247 0.0005 -0.0005

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