GENERAL INFO

Title: 000041749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 3 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: -1314.55789322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6446 0.2699 -0.2740 5.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0050 -68.3958 -85.1905 1.1395 -0.1604 0.6386

JOB |

Energies

Energy Value Units
SCF Done: -1314.55784129 Eh
Zero-point correction 0.099913 Eh
Thermal correction to Energy 0.111032 Eh
Thermal correction to Enthalpy 0.111976 Eh
Thermal correction to Gibbs Free Energy 0.061623 Eh
Sum of electronic and zero-point Energies -1314.457928 Eh
Sum of electronic and thermal Energies -1314.446809 Eh
Sum of electronic and thermal Enthalpies -1314.445865 Eh
Sum of electronic and thermal Free Energies -1314.496218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6422 0.2657 0.3294 5.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3193 -68.4529 -85.2136 0.6304 1.1061 1.3558

Report data Creative Commons License
This HTML file Creative Commons License