GENERAL INFO

Title: 000249089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4FNOS
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: -934.404509828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6541 1.3585 0.0000 2.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9804 -72.5934 -75.8166 -6.4748 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -934.404468698 Eh
Zero-point correction 0.100410 Eh
Thermal correction to Energy 0.110754 Eh
Thermal correction to Enthalpy 0.111698 Eh
Thermal correction to Gibbs Free Energy 0.062477 Eh
Sum of electronic and zero-point Energies -934.304059 Eh
Sum of electronic and thermal Energies -934.293715 Eh
Sum of electronic and thermal Enthalpies -934.292771 Eh
Sum of electronic and thermal Free Energies -934.341992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5117 -1.5157 0.0000 2.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3920 -74.2798 -75.8160 -7.1141 -0.0003 0.0001

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