GENERAL INFO

Title: 000257497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FO2S
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: -956.469931626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2082 -0.5867 -0.6807 8.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4537 -73.0126 -83.8909 -0.8624 -1.1933 3.9548

JOB |

Energies

Energy Value Units
SCF Done: -956.469908500 Eh
Zero-point correction 0.130513 Eh
Thermal correction to Energy 0.142189 Eh
Thermal correction to Enthalpy 0.143133 Eh
Thermal correction to Gibbs Free Energy 0.091251 Eh
Sum of electronic and zero-point Energies -956.339395 Eh
Sum of electronic and thermal Energies -956.327720 Eh
Sum of electronic and thermal Enthalpies -956.326775 Eh
Sum of electronic and thermal Free Energies -956.378657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2191 -0.6304 -0.4764 8.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1532 -71.6767 -85.1714 -0.4790 -0.6190 0.1250

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