GENERAL INFO

Title: 000141595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73232
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: -1002.50011147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1723 -1.2852 -0.5725 4.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4392 -67.7323 -71.0814 -0.2791 0.0921 0.8340

JOB |

Energies

Energy Value Units
SCF Done: -1002.50010661 Eh
Zero-point correction 0.077695 Eh
Thermal correction to Energy 0.087571 Eh
Thermal correction to Enthalpy 0.088515 Eh
Thermal correction to Gibbs Free Energy 0.041018 Eh
Sum of electronic and zero-point Energies -1002.422412 Eh
Sum of electronic and thermal Energies -1002.412536 Eh
Sum of electronic and thermal Enthalpies -1002.411592 Eh
Sum of electronic and thermal Free Energies -1002.459089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1083 -1.5841 0.0004 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1420 -67.5978 -71.2825 -0.6270 -0.0016 0.0126

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