GENERAL INFO

Title: 000262951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H2F8S2
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: -2051.82365932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5636 0.0435 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9210 -143.7410 -143.6827 -0.2848 -10.2418 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2051.82366539 Eh
Zero-point correction 0.108770 Eh
Thermal correction to Energy 0.128512 Eh
Thermal correction to Enthalpy 0.129456 Eh
Thermal correction to Gibbs Free Energy 0.060590 Eh
Sum of electronic and zero-point Energies -2051.714896 Eh
Sum of electronic and thermal Energies -2051.695154 Eh
Sum of electronic and thermal Enthalpies -2051.694210 Eh
Sum of electronic and thermal Free Energies -2051.763075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0044 1.5642 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8246 -143.7791 -143.7636 -10.1184 0.0326 -0.0012

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