GENERAL INFO

Title: 000289163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17FINO4S2
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: -2033.34389871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7170 -1.5507 7.3176 7.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2773 -201.0930 -182.7882 -14.6217 -13.2777 9.8605

JOB |

Energies

Energy Value Units
SCF Done: -2033.34386473 Eh
Zero-point correction 0.319830 Eh
Thermal correction to Energy 0.347780 Eh
Thermal correction to Enthalpy 0.348724 Eh
Thermal correction to Gibbs Free Energy 0.256583 Eh
Sum of electronic and zero-point Energies -2033.024035 Eh
Sum of electronic and thermal Energies -2032.996085 Eh
Sum of electronic and thermal Enthalpies -2032.995140 Eh
Sum of electronic and thermal Free Energies -2033.087281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4392 5.6092 -5.0905 7.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4557 -183.5334 -205.4578 -4.8548 -16.6170 -3.5276

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