GENERAL INFO

Title: 000285310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F2O6S2
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: -1714.80308610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6478 -5.2152 -1.0594 5.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1796 -112.2438 -117.3126 10.0099 -0.3291 -1.2106

JOB |

Energies

Energy Value Units
SCF Done: -1714.80308283 Eh
Zero-point correction 0.109138 Eh
Thermal correction to Energy 0.126776 Eh
Thermal correction to Enthalpy 0.127720 Eh
Thermal correction to Gibbs Free Energy 0.060622 Eh
Sum of electronic and zero-point Energies -1714.693945 Eh
Sum of electronic and thermal Energies -1714.676307 Eh
Sum of electronic and thermal Enthalpies -1714.675362 Eh
Sum of electronic and thermal Free Energies -1714.742461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 5.2297 -1.1156 5.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5033 -109.7424 -117.3034 9.8497 0.1768 0.8481

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