GENERAL INFO

Title: 000184494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1735.98643497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1903 1.6929 -0.6226 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9558 -93.3799 -82.1945 -6.7567 -6.3721 -3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1735.98643156 Eh
Zero-point correction 0.083133 Eh
Thermal correction to Energy 0.095830 Eh
Thermal correction to Enthalpy 0.096774 Eh
Thermal correction to Gibbs Free Energy 0.039725 Eh
Sum of electronic and zero-point Energies -1735.903298 Eh
Sum of electronic and thermal Energies -1735.890601 Eh
Sum of electronic and thermal Enthalpies -1735.889657 Eh
Sum of electronic and thermal Free Energies -1735.946706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0933 0.8349 -1.7241 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0281 -90.6045 -84.1661 -10.3742 1.9177 5.2604

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