GENERAL INFO

Title: 000251742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13F3O8S2
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: -2008.26376710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4660 -2.8789 -1.0337 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7628 -134.0780 -137.5525 -11.2808 -15.0837 -13.8913

JOB |

Energies

Energy Value Units
SCF Done: -2008.26367008 Eh
Zero-point correction 0.225295 Eh
Thermal correction to Energy 0.249514 Eh
Thermal correction to Enthalpy 0.250458 Eh
Thermal correction to Gibbs Free Energy 0.170224 Eh
Sum of electronic and zero-point Energies -2008.038375 Eh
Sum of electronic and thermal Energies -2008.014156 Eh
Sum of electronic and thermal Enthalpies -2008.013212 Eh
Sum of electronic and thermal Free Energies -2008.093446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5429 1.9660 -1.0810 3.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7739 -152.7221 -133.2455 17.1957 14.8018 -9.0734

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