GENERAL INFO

Title: 000255126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F3O2S
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: -1194.20178258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8270 1.2171 -0.5769 5.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0486 -95.0329 -93.4594 0.3767 9.1711 -4.6157

JOB |

Energies

Energy Value Units
SCF Done: -1194.20179418 Eh
Zero-point correction 0.141759 Eh
Thermal correction to Energy 0.156756 Eh
Thermal correction to Enthalpy 0.157700 Eh
Thermal correction to Gibbs Free Energy 0.096144 Eh
Sum of electronic and zero-point Energies -1194.060036 Eh
Sum of electronic and thermal Energies -1194.045039 Eh
Sum of electronic and thermal Enthalpies -1194.044094 Eh
Sum of electronic and thermal Free Energies -1194.105650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8691 -0.7740 0.8954 5.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9972 -97.7917 -91.0914 -0.9485 -7.9712 -3.9934

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