GENERAL INFO

Title: 000161022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -1154.93557725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5882 1.6795 0.8288 8.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3274 -86.0114 -88.5754 1.8521 -0.6375 1.5058

JOB |

Energies

Energy Value Units
SCF Done: -1154.93559165 Eh
Zero-point correction 0.114243 Eh
Thermal correction to Energy 0.127625 Eh
Thermal correction to Enthalpy 0.128570 Eh
Thermal correction to Gibbs Free Energy 0.071664 Eh
Sum of electronic and zero-point Energies -1154.821349 Eh
Sum of electronic and thermal Energies -1154.807966 Eh
Sum of electronic and thermal Enthalpies -1154.807022 Eh
Sum of electronic and thermal Free Energies -1154.863928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4805 -2.2248 -0.6293 8.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4593 -85.6164 -88.8345 -1.3724 1.3890 1.3357

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