GENERAL INFO

Title: 000069807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 1 F 1 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: -1186.34367793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5804 0.1594 0.2037 3.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6640 -58.7803 -57.0595 0.3895 1.3099 0.6538

JOB |

Energies

Energy Value Units
SCF Done: -1186.34366876 Eh
Zero-point correction 0.064986 Eh
Thermal correction to Energy 0.073896 Eh
Thermal correction to Enthalpy 0.074840 Eh
Thermal correction to Gibbs Free Energy 0.028941 Eh
Sum of electronic and zero-point Energies -1186.278683 Eh
Sum of electronic and thermal Energies -1186.269773 Eh
Sum of electronic and thermal Enthalpies -1186.268829 Eh
Sum of electronic and thermal Free Energies -1186.314727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5884 0.0724 0.0724 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5601 -56.7346 -59.0005 -1.0855 0.0572 -0.0487

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