GENERAL INFO

Title: 000071814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 2 S 1
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: -957.691884499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 0.0210 4.7768 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1997 -75.8597 -82.1705 0.0622 13.6460 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -957.691884523 Eh
Zero-point correction 0.152535 Eh
Thermal correction to Energy 0.165048 Eh
Thermal correction to Enthalpy 0.165993 Eh
Thermal correction to Gibbs Free Energy 0.112605 Eh
Sum of electronic and zero-point Energies -957.539349 Eh
Sum of electronic and thermal Energies -957.526836 Eh
Sum of electronic and thermal Enthalpies -957.525892 Eh
Sum of electronic and thermal Free Energies -957.579279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9662 -0.0088 4.7868 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4544 -75.8594 -82.2915 -0.0237 12.4717 -0.0090

Report data Creative Commons License
This HTML file Creative Commons License