GENERAL INFO

Title: 000269610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3O3S
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: -1231.15747934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3238 -5.0878 0.1309 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8650 -92.7555 -102.2713 -3.0571 -0.7974 0.2729

JOB |

Energies

Energy Value Units
SCF Done: -1231.15746531 Eh
Zero-point correction 0.138929 Eh
Thermal correction to Energy 0.152636 Eh
Thermal correction to Enthalpy 0.153580 Eh
Thermal correction to Gibbs Free Energy 0.097692 Eh
Sum of electronic and zero-point Energies -1231.018536 Eh
Sum of electronic and thermal Energies -1231.004830 Eh
Sum of electronic and thermal Enthalpies -1231.003885 Eh
Sum of electronic and thermal Free Energies -1231.059774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0966 5.3120 -0.2294 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0675 -91.3346 -102.2501 2.5260 1.1251 0.1215

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