GENERAL INFO

Title: 000140202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 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: -1548.63567918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5170 3.6092 0.0389 3.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4682 -69.7441 -77.1166 -2.0790 -0.4315 0.1744

JOB |

Energies

Energy Value Units
SCF Done: -1548.63568307 Eh
Zero-point correction 0.078061 Eh
Thermal correction to Energy 0.086740 Eh
Thermal correction to Enthalpy 0.087684 Eh
Thermal correction to Gibbs Free Energy 0.043474 Eh
Sum of electronic and zero-point Energies -1548.557622 Eh
Sum of electronic and thermal Energies -1548.548944 Eh
Sum of electronic and thermal Enthalpies -1548.547999 Eh
Sum of electronic and thermal Free Energies -1548.592209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5157 3.6100 0.0125 3.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4819 -66.5401 -77.1341 2.7209 0.0553 0.0166

Report data Creative Commons License
This HTML file Creative Commons License