GENERAL INFO

Title: 000292589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7FO2S
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: -918.439913010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5925 -0.7038 0.2249 6.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0225 -65.9000 -77.8874 -2.0988 0.1942 0.9782

JOB |

Energies

Energy Value Units
SCF Done: -918.439918077 Eh
Zero-point correction 0.124839 Eh
Thermal correction to Energy 0.135928 Eh
Thermal correction to Enthalpy 0.136873 Eh
Thermal correction to Gibbs Free Energy 0.087698 Eh
Sum of electronic and zero-point Energies -918.315079 Eh
Sum of electronic and thermal Energies -918.303990 Eh
Sum of electronic and thermal Enthalpies -918.303046 Eh
Sum of electronic and thermal Free Energies -918.352220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6021 0.4902 -0.4245 6.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4149 -65.7259 -77.9722 1.7121 -0.1742 0.4931

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