GENERAL INFO

Title: 000164920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 F 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: -1633.99146841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4183 -0.2297 1.3907 2.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1238 -70.9327 -67.7649 -0.2381 -2.0861 -0.0491

JOB |

Energies

Energy Value Units
SCF Done: -1633.99145379 Eh
Zero-point correction 0.067676 Eh
Thermal correction to Energy 0.077662 Eh
Thermal correction to Enthalpy 0.078606 Eh
Thermal correction to Gibbs Free Energy 0.030574 Eh
Sum of electronic and zero-point Energies -1633.923777 Eh
Sum of electronic and thermal Energies -1633.913792 Eh
Sum of electronic and thermal Enthalpies -1633.912847 Eh
Sum of electronic and thermal Free Energies -1633.960880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4291 0.2331 -1.3714 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9963 -70.9482 -67.8011 -0.9949 1.6938 -0.2249

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