GENERAL INFO

Title: 000283450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClFO2S
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: -1377.81650080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4381 -2.4163 0.4251 6.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1951 -81.5866 -88.9818 3.8508 0.7588 0.0787

JOB |

Energies

Energy Value Units
SCF Done: -1377.81650871 Eh
Zero-point correction 0.115025 Eh
Thermal correction to Energy 0.127483 Eh
Thermal correction to Enthalpy 0.128427 Eh
Thermal correction to Gibbs Free Energy 0.074736 Eh
Sum of electronic and zero-point Energies -1377.701484 Eh
Sum of electronic and thermal Energies -1377.689026 Eh
Sum of electronic and thermal Enthalpies -1377.688082 Eh
Sum of electronic and thermal Free Energies -1377.741773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1575 3.0556 -0.4668 6.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7746 -79.7064 -88.9826 -3.8513 -0.7023 -0.0140

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