GENERAL INFO

Title: 000297806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12F4S
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: -1260.82246232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6708 0.7630 0.0900 5.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2422 -105.2684 -105.6928 2.8301 2.3235 -1.5229

JOB |

Energies

Energy Value Units
SCF Done: -1260.82247730 Eh
Zero-point correction 0.216283 Eh
Thermal correction to Energy 0.230169 Eh
Thermal correction to Enthalpy 0.231113 Eh
Thermal correction to Gibbs Free Energy 0.175978 Eh
Sum of electronic and zero-point Energies -1260.606194 Eh
Sum of electronic and thermal Energies -1260.592309 Eh
Sum of electronic and thermal Enthalpies -1260.591365 Eh
Sum of electronic and thermal Free Energies -1260.646499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6194 -1.0836 0.0711 5.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4985 -106.4887 -105.0534 3.7166 -1.4577 1.5931

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