GENERAL INFO

Title: 000061759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44718
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: -1890.45169929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4291 -0.8777 1.0588 4.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7060 -85.5043 -89.1930 -2.9394 -1.0638 -4.5632

JOB |

Energies

Energy Value Units
SCF Done: -1890.45176320 Eh
Zero-point correction 0.093263 Eh
Thermal correction to Energy 0.104433 Eh
Thermal correction to Enthalpy 0.105377 Eh
Thermal correction to Gibbs Free Energy 0.052583 Eh
Sum of electronic and zero-point Energies -1890.358500 Eh
Sum of electronic and thermal Energies -1890.347331 Eh
Sum of electronic and thermal Enthalpies -1890.346386 Eh
Sum of electronic and thermal Free Energies -1890.399181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4035 -0.6600 -1.2986 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4018 -87.3869 -87.2389 2.3560 -1.5904 4.9278

Report data Creative Commons License
This HTML file Creative Commons License