GENERAL INFO

Title: 000276439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO4S
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: -1392.82074764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9422 -3.4791 2.3757 8.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9351 -121.1002 -136.1582 -6.8534 7.2084 -5.9471

JOB |

Energies

Energy Value Units
SCF Done: -1392.82075779 Eh
Zero-point correction 0.234651 Eh
Thermal correction to Energy 0.254626 Eh
Thermal correction to Enthalpy 0.255571 Eh
Thermal correction to Gibbs Free Energy 0.183714 Eh
Sum of electronic and zero-point Energies -1392.586107 Eh
Sum of electronic and thermal Energies -1392.566131 Eh
Sum of electronic and thermal Enthalpies -1392.565187 Eh
Sum of electronic and thermal Free Energies -1392.637044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0118 4.0486 -0.4878 8.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3756 -118.3627 -137.7512 6.1393 -1.9834 0.4452

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