GENERAL INFO

Title: 000067921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 17 N 1 O 4 S 1
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: -3026.85372480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4802 0.1630 4.8921 6.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3834 -225.6786 -228.8094 8.1164 25.1011 3.4543

JOB |

Energies

Energy Value Units
SCF Done: -3026.85368946 Eh
Zero-point correction 0.277810 Eh
Thermal correction to Energy 0.319606 Eh
Thermal correction to Enthalpy 0.320550 Eh
Thermal correction to Gibbs Free Energy 0.196978 Eh
Sum of electronic and zero-point Energies -3026.575879 Eh
Sum of electronic and thermal Energies -3026.534083 Eh
Sum of electronic and thermal Enthalpies -3026.533139 Eh
Sum of electronic and thermal Free Energies -3026.656711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 -0.1469 4.7849 6.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5336 -226.1905 -230.1659 7.7525 -25.2124 -1.9303

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