GENERAL INFO

Title: 000006635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 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: -2004.64400205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 0.8799 2.2531 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2744 -115.6969 -134.9949 0.7123 1.8495 -8.7423

JOB |

Energies

Energy Value Units
SCF Done: -2004.64396358 Eh
Zero-point correction 0.168049 Eh
Thermal correction to Energy 0.185506 Eh
Thermal correction to Enthalpy 0.186450 Eh
Thermal correction to Gibbs Free Energy 0.117477 Eh
Sum of electronic and zero-point Energies -2004.475914 Eh
Sum of electronic and thermal Energies -2004.458457 Eh
Sum of electronic and thermal Enthalpies -2004.457513 Eh
Sum of electronic and thermal Free Energies -2004.526487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1277 -0.2375 -2.3578 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3931 -112.6023 -138.0023 0.2340 2.3367 -2.6617

Report data Creative Commons License
This HTML file Creative Commons License