GENERAL INFO

Title: 000296341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186314
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: -1231.14389294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1712 -1.7478 0.0087 5.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1402 -103.6293 -90.4603 13.8038 0.0142 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1231.14389292 Eh
Zero-point correction 0.140178 Eh
Thermal correction to Energy 0.154367 Eh
Thermal correction to Enthalpy 0.155311 Eh
Thermal correction to Gibbs Free Energy 0.096077 Eh
Sum of electronic and zero-point Energies -1231.003715 Eh
Sum of electronic and thermal Energies -1230.989526 Eh
Sum of electronic and thermal Enthalpies -1230.988582 Eh
Sum of electronic and thermal Free Energies -1231.047816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1232 -1.8828 -0.0143 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1788 -102.4245 -90.4626 -15.2910 -0.1129 -0.1742

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