GENERAL INFO

Title: 000162441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 6 O 4 S 2
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: -2040.80214695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 7.1034 -3.8230 8.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6584 -135.4789 -136.4107 3.2324 4.3719 4.7156

JOB |

Energies

Energy Value Units
SCF Done: -2040.80208858 Eh
Zero-point correction 0.143771 Eh
Thermal correction to Energy 0.166839 Eh
Thermal correction to Enthalpy 0.167783 Eh
Thermal correction to Gibbs Free Energy 0.086884 Eh
Sum of electronic and zero-point Energies -2040.658317 Eh
Sum of electronic and thermal Energies -2040.635250 Eh
Sum of electronic and thermal Enthalpies -2040.634306 Eh
Sum of electronic and thermal Free Energies -2040.715205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3408 7.1031 -3.5808 8.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6346 -133.9099 -136.1383 5.0166 5.1205 2.5121

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