GENERAL INFO

Title: 000184648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112525
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: -1738.01989029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0085 1.2950 3.9654 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8810 -89.2925 -92.9519 -10.7815 11.2697 -4.2405

JOB |

Energies

Energy Value Units
SCF Done: -1738.01986602 Eh
Zero-point correction 0.113531 Eh
Thermal correction to Energy 0.126193 Eh
Thermal correction to Enthalpy 0.127137 Eh
Thermal correction to Gibbs Free Energy 0.073821 Eh
Sum of electronic and zero-point Energies -1737.906335 Eh
Sum of electronic and thermal Energies -1737.893673 Eh
Sum of electronic and thermal Enthalpies -1737.892729 Eh
Sum of electronic and thermal Free Energies -1737.946045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7629 1.5513 4.0514 5.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5141 -84.7579 -93.7761 -10.4423 10.6157 -4.3585

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