GENERAL INFO

Title: 000138292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 1 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: -1477.77100121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0737 0.5186 0.2929 8.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8510 -92.7292 -96.6930 2.4370 -1.8029 -1.6983

JOB |

Energies

Energy Value Units
SCF Done: -1477.77096974 Eh
Zero-point correction 0.109469 Eh
Thermal correction to Energy 0.123144 Eh
Thermal correction to Enthalpy 0.124088 Eh
Thermal correction to Gibbs Free Energy 0.066387 Eh
Sum of electronic and zero-point Energies -1477.661501 Eh
Sum of electronic and thermal Energies -1477.647826 Eh
Sum of electronic and thermal Enthalpies -1477.646881 Eh
Sum of electronic and thermal Free Energies -1477.704583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0765 -0.4841 -0.2772 8.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3214 -92.1779 -97.3002 -2.6574 0.9710 -0.4842

Report data Creative Commons License
This HTML file Creative Commons License