GENERAL INFO

Title: 000145167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 O 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: -965.637277254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7971 -0.1526 -0.4455 5.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9799 -69.1240 -66.2471 3.9780 -1.1337 -0.4949

JOB |

Energies

Energy Value Units
SCF Done: -965.637242486 Eh
Zero-point correction 0.090030 Eh
Thermal correction to Energy 0.101362 Eh
Thermal correction to Enthalpy 0.102306 Eh
Thermal correction to Gibbs Free Energy 0.050067 Eh
Sum of electronic and zero-point Energies -965.547212 Eh
Sum of electronic and thermal Energies -965.535881 Eh
Sum of electronic and thermal Enthalpies -965.534936 Eh
Sum of electronic and thermal Free Energies -965.587176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8117 0.2256 -0.0144 5.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8688 -68.4866 -66.3305 -5.7564 -0.0471 0.0625

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