GENERAL INFO

Title: 000242847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F3N2O3S
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: -1570.15557119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8848 0.1032 1.8028 2.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0538 -164.2872 -130.7910 11.6256 7.9804 5.3026

JOB |

Energies

Energy Value Units
SCF Done: -1570.15557276 Eh
Zero-point correction 0.209285 Eh
Thermal correction to Energy 0.229737 Eh
Thermal correction to Enthalpy 0.230681 Eh
Thermal correction to Gibbs Free Energy 0.156451 Eh
Sum of electronic and zero-point Energies -1569.946288 Eh
Sum of electronic and thermal Energies -1569.925836 Eh
Sum of electronic and thermal Enthalpies -1569.924891 Eh
Sum of electronic and thermal Free Energies -1569.999122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 0.6581 -1.7916 2.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7207 -161.6393 -134.8983 -8.5045 -13.8371 -7.7907

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