GENERAL INFO

Title: 000255130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F7O2S
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: -1669.32922161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9729 4.9758 -1.2758 7.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8425 -129.4807 -133.3045 -6.8278 3.5865 3.7156

JOB |

Energies

Energy Value Units
SCF Done: -1669.32919812 Eh
Zero-point correction 0.163153 Eh
Thermal correction to Energy 0.184554 Eh
Thermal correction to Enthalpy 0.185499 Eh
Thermal correction to Gibbs Free Energy 0.108078 Eh
Sum of electronic and zero-point Energies -1669.166045 Eh
Sum of electronic and thermal Energies -1669.144644 Eh
Sum of electronic and thermal Enthalpies -1669.143699 Eh
Sum of electronic and thermal Free Energies -1669.221120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8507 5.1745 -1.0183 7.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3885 -132.4366 -129.5981 8.4853 -0.1337 -4.2244

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