GENERAL INFO

Title: 000189947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 2 O 3 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: -1282.99350289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.9397 0.0039 6.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1194 -110.5355 -118.7787 0.0000 0.0002 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1282.99350289 Eh
Zero-point correction 0.150377 Eh
Thermal correction to Energy 0.164386 Eh
Thermal correction to Enthalpy 0.165330 Eh
Thermal correction to Gibbs Free Energy 0.109953 Eh
Sum of electronic and zero-point Energies -1282.843126 Eh
Sum of electronic and thermal Energies -1282.829117 Eh
Sum of electronic and thermal Enthalpies -1282.828172 Eh
Sum of electronic and thermal Free Energies -1282.883550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.9396 -0.0039 6.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1193 -108.3343 -118.7787 0.0000 -0.0001 0.0076

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