GENERAL INFO

Title: 000067795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 S 2
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: -1470.59540325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2602 0.0001 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4340 -69.4707 -69.5868 0.0003 -1.6495 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1470.59540217 Eh
Zero-point correction 0.027129 Eh
Thermal correction to Energy 0.038162 Eh
Thermal correction to Enthalpy 0.039106 Eh
Thermal correction to Gibbs Free Energy -0.012734 Eh
Sum of electronic and zero-point Energies -1470.568273 Eh
Sum of electronic and thermal Energies -1470.557240 Eh
Sum of electronic and thermal Enthalpies -1470.556296 Eh
Sum of electronic and thermal Free Energies -1470.608136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2602 0.0000 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3699 -69.9016 -69.6507 0.0000 1.7213 0.0000

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