GENERAL INFO

Title: 000294215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8F6O2S
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: -1532.14473926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8924 2.2316 2.8934 7.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5884 -117.9613 -117.8213 -1.3985 4.7987 1.4316

JOB |

Energies

Energy Value Units
SCF Done: -1532.14473936 Eh
Zero-point correction 0.168204 Eh
Thermal correction to Energy 0.186594 Eh
Thermal correction to Enthalpy 0.187538 Eh
Thermal correction to Gibbs Free Energy 0.120955 Eh
Sum of electronic and zero-point Energies -1531.976535 Eh
Sum of electronic and thermal Energies -1531.958145 Eh
Sum of electronic and thermal Enthalpies -1531.957201 Eh
Sum of electronic and thermal Free Energies -1532.023784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6861 -2.0377 3.4648 7.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8288 -118.2343 -116.5866 -2.1886 -6.1293 -1.0567

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