GENERAL INFO

Title: 000255173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F3O2S
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: -1308.38452288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5145 2.6270 -0.7572 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2279 -110.7149 -114.2447 -3.5843 8.2798 -5.6217

JOB |

Energies

Energy Value Units
SCF Done: -1308.38453518 Eh
Zero-point correction 0.161076 Eh
Thermal correction to Energy 0.176994 Eh
Thermal correction to Enthalpy 0.177938 Eh
Thermal correction to Gibbs Free Energy 0.114508 Eh
Sum of electronic and zero-point Energies -1308.223459 Eh
Sum of electronic and thermal Energies -1308.207541 Eh
Sum of electronic and thermal Enthalpies -1308.206597 Eh
Sum of electronic and thermal Free Energies -1308.270027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4374 -1.9567 -2.0815 5.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0627 -116.7979 -107.3659 2.9527 -8.9821 3.1978

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