GENERAL INFO

Title: 000142580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 F 2 O 4 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: -1334.94937247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0020 2.1617 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7028 -72.8867 -68.9165 0.0217 -0.0004 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1334.94937197 Eh
Zero-point correction 0.044159 Eh
Thermal correction to Energy 0.055460 Eh
Thermal correction to Enthalpy 0.056404 Eh
Thermal correction to Gibbs Free Energy 0.004858 Eh
Sum of electronic and zero-point Energies -1334.905213 Eh
Sum of electronic and thermal Energies -1334.893912 Eh
Sum of electronic and thermal Enthalpies -1334.892968 Eh
Sum of electronic and thermal Free Energies -1334.944514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1617 -0.0001 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7027 -69.0550 -72.8868 0.0000 -0.0396 -0.0001

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