GENERAL INFO

Title: 000161963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1738.02533790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2917 -1.5467 4.4212 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0326 -91.2587 -91.5597 2.5955 14.2692 0.9420

JOB |

Energies

Energy Value Units
SCF Done: -1738.02532928 Eh
Zero-point correction 0.113404 Eh
Thermal correction to Energy 0.126194 Eh
Thermal correction to Enthalpy 0.127138 Eh
Thermal correction to Gibbs Free Energy 0.072609 Eh
Sum of electronic and zero-point Energies -1737.911925 Eh
Sum of electronic and thermal Energies -1737.899136 Eh
Sum of electronic and thermal Enthalpies -1737.898191 Eh
Sum of electronic and thermal Free Energies -1737.952720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1868 -1.6122 4.4272 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5317 -90.7128 -91.9672 1.8267 15.5961 0.8988

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