GENERAL INFO

Title: 000185198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 F 3 O 1 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: -2037.81124110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 1.0584 1.4704 2.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9854 -108.5191 -117.4155 5.7571 -2.1827 6.1499

JOB |

Energies

Energy Value Units
SCF Done: -2037.81125439 Eh
Zero-point correction 0.119354 Eh
Thermal correction to Energy 0.135576 Eh
Thermal correction to Enthalpy 0.136520 Eh
Thermal correction to Gibbs Free Energy 0.070227 Eh
Sum of electronic and zero-point Energies -2037.691900 Eh
Sum of electronic and thermal Energies -2037.675679 Eh
Sum of electronic and thermal Enthalpies -2037.674735 Eh
Sum of electronic and thermal Free Energies -2037.741027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5089 -1.0659 1.4567 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7466 -108.2710 -116.9080 4.8762 2.3416 -6.3515

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