GENERAL INFO

Title: 000007398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 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: -1698.79083894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0289 -0.0066 0.3248 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9937 -79.5096 -91.1831 0.0255 -0.0075 -0.0704

JOB |

Energies

Energy Value Units
SCF Done: -1698.79084901 Eh
Zero-point correction 0.086902 Eh
Thermal correction to Energy 0.098028 Eh
Thermal correction to Enthalpy 0.098972 Eh
Thermal correction to Gibbs Free Energy 0.047895 Eh
Sum of electronic and zero-point Energies -1698.703947 Eh
Sum of electronic and thermal Energies -1698.692821 Eh
Sum of electronic and thermal Enthalpies -1698.691877 Eh
Sum of electronic and thermal Free Energies -1698.742954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0394 0.0013 0.0049 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5401 -79.5192 -91.2167 0.0520 -1.4758 0.3407

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