GENERAL INFO

Title: 000096570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1308.38449810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4795 1.8691 -0.8897 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6776 -107.8689 -113.6963 -5.7968 8.4377 -2.6663

JOB |

Energies

Energy Value Units
SCF Done: -1308.38450579 Eh
Zero-point correction 0.161329 Eh
Thermal correction to Energy 0.177115 Eh
Thermal correction to Enthalpy 0.178060 Eh
Thermal correction to Gibbs Free Energy 0.115193 Eh
Sum of electronic and zero-point Energies -1308.223177 Eh
Sum of electronic and thermal Energies -1308.207390 Eh
Sum of electronic and thermal Enthalpies -1308.206446 Eh
Sum of electronic and thermal Free Energies -1308.269313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5147 1.1824 1.6268 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3467 -112.0369 -109.2790 1.8239 9.8817 3.7435

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