GENERAL INFO

Title: 000027745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1777.28643942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4805 -3.0076 0.0981 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9969 -110.4131 -94.6805 1.9228 -0.0495 0.4423

JOB |

Energies

Energy Value Units
SCF Done: -1777.28644038 Eh
Zero-point correction 0.142467 Eh
Thermal correction to Energy 0.155581 Eh
Thermal correction to Enthalpy 0.156525 Eh
Thermal correction to Gibbs Free Energy 0.100544 Eh
Sum of electronic and zero-point Energies -1777.143973 Eh
Sum of electronic and thermal Energies -1777.130860 Eh
Sum of electronic and thermal Enthalpies -1777.129915 Eh
Sum of electronic and thermal Free Energies -1777.185896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3729 -3.0948 -0.0170 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9128 -111.4349 -94.6701 1.5143 -0.0146 -0.1866

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