GENERAL INFO

Title: 000136464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 3 O 1 S 1
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: -1002.50207815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9959 2.0954 -0.6351 5.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9587 -71.0414 -71.3057 0.0397 -0.1039 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1002.50206168 Eh
Zero-point correction 0.077755 Eh
Thermal correction to Energy 0.087649 Eh
Thermal correction to Enthalpy 0.088594 Eh
Thermal correction to Gibbs Free Energy 0.041061 Eh
Sum of electronic and zero-point Energies -1002.424307 Eh
Sum of electronic and thermal Energies -1002.414412 Eh
Sum of electronic and thermal Enthalpies -1002.413468 Eh
Sum of electronic and thermal Free Energies -1002.461001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6974 -2.7720 0.0033 5.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0910 -70.3781 -71.2861 1.4220 0.0008 0.0074

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