GENERAL INFO

Title: 000186095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 2 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: -1132.87799602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6741 -0.0008 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0566 -88.0800 -101.6090 -0.0001 0.0000 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1132.87799602 Eh
Zero-point correction 0.144520 Eh
Thermal correction to Energy 0.156114 Eh
Thermal correction to Enthalpy 0.157059 Eh
Thermal correction to Gibbs Free Energy 0.106978 Eh
Sum of electronic and zero-point Energies -1132.733476 Eh
Sum of electronic and thermal Energies -1132.721882 Eh
Sum of electronic and thermal Enthalpies -1132.720937 Eh
Sum of electronic and thermal Free Energies -1132.771018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6741 0.0005 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0566 -87.6022 -101.6090 0.0000 0.0000 0.0082

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