GENERAL INFO

Title: 000134710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 O 3 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: -1398.36418810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7596 -3.3306 0.5834 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7651 -75.7122 -75.8251 2.0780 0.5173 -1.0614

JOB |

Energies

Energy Value Units
SCF Done: -1398.36421390 Eh
Zero-point correction 0.059167 Eh
Thermal correction to Energy 0.072280 Eh
Thermal correction to Enthalpy 0.073224 Eh
Thermal correction to Gibbs Free Energy 0.017408 Eh
Sum of electronic and zero-point Energies -1398.305047 Eh
Sum of electronic and thermal Energies -1398.291934 Eh
Sum of electronic and thermal Enthalpies -1398.290990 Eh
Sum of electronic and thermal Free Energies -1398.346806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6194 -3.5238 -0.2210 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2973 -74.2765 -76.2362 -1.1973 -1.5792 1.7139

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