GENERAL INFO

Title: 000256276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24F2O6S2
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: -1917.02739120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 0.0100 -1.8116 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1665 -158.0406 -159.1910 69.1178 -0.0250 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -1917.02739886 Eh
Zero-point correction 0.360874 Eh
Thermal correction to Energy 0.390208 Eh
Thermal correction to Enthalpy 0.391153 Eh
Thermal correction to Gibbs Free Energy 0.289666 Eh
Sum of electronic and zero-point Energies -1916.666525 Eh
Sum of electronic and thermal Energies -1916.637190 Eh
Sum of electronic and thermal Enthalpies -1916.636246 Eh
Sum of electronic and thermal Free Energies -1916.737733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.0329 1.8114 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6161 -156.5915 -159.3610 -69.3477 0.8542 -0.0642

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