GENERAL INFO

Title: 000283868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FO6S
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: -1373.65024815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9405 0.3444 -2.7263 7.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9877 -108.6939 -119.5216 -8.9012 10.9509 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -1373.65028174 Eh
Zero-point correction 0.205714 Eh
Thermal correction to Energy 0.226204 Eh
Thermal correction to Enthalpy 0.227148 Eh
Thermal correction to Gibbs Free Energy 0.152222 Eh
Sum of electronic and zero-point Energies -1373.444568 Eh
Sum of electronic and thermal Energies -1373.424078 Eh
Sum of electronic and thermal Enthalpies -1373.423134 Eh
Sum of electronic and thermal Free Energies -1373.498060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9081 -1.4741 2.4137 7.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8419 -107.7348 -119.4698 7.6777 -10.6395 1.5912

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