GENERAL INFO

Title: 000075963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 1 N 1 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: -860.441361807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6040 0.1146 -3.4206 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5652 -61.9763 -72.5293 -0.1174 7.4558 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -860.441352440 Eh
Zero-point correction 0.118607 Eh
Thermal correction to Energy 0.127165 Eh
Thermal correction to Enthalpy 0.128110 Eh
Thermal correction to Gibbs Free Energy 0.082225 Eh
Sum of electronic and zero-point Energies -860.322745 Eh
Sum of electronic and thermal Energies -860.314187 Eh
Sum of electronic and thermal Enthalpies -860.313243 Eh
Sum of electronic and thermal Free Energies -860.359127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9515 3.2239 0.2934 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2621 -69.6700 -62.0855 3.4132 0.4633 -0.9262

Report data Creative Commons License
This HTML file Creative Commons License