GENERAL INFO

Title: 000255119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156787
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: -1194.19765941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2113 1.0243 3.8101 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0344 -91.2186 -97.3874 -6.7537 2.3724 3.5161

JOB |

Energies

Energy Value Units
SCF Done: -1194.19770585 Eh
Zero-point correction 0.141980 Eh
Thermal correction to Energy 0.156816 Eh
Thermal correction to Enthalpy 0.157760 Eh
Thermal correction to Gibbs Free Energy 0.097661 Eh
Sum of electronic and zero-point Energies -1194.055726 Eh
Sum of electronic and thermal Energies -1194.040890 Eh
Sum of electronic and thermal Enthalpies -1194.039946 Eh
Sum of electronic and thermal Free Energies -1194.100045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8000 -1.6764 4.0064 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1617 -96.7338 -92.2013 -6.8754 -3.1857 3.0464

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