GENERAL INFO

Title: 000242848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145721
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: -1570.15682860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2123 0.8510 2.9891 3.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3465 -159.2907 -129.3000 -4.5781 6.4873 2.0905

JOB |

Energies

Energy Value Units
SCF Done: -1570.15686186 Eh
Zero-point correction 0.209348 Eh
Thermal correction to Energy 0.228872 Eh
Thermal correction to Enthalpy 0.229817 Eh
Thermal correction to Gibbs Free Energy 0.159019 Eh
Sum of electronic and zero-point Energies -1569.947514 Eh
Sum of electronic and thermal Energies -1569.927989 Eh
Sum of electronic and thermal Enthalpies -1569.927045 Eh
Sum of electronic and thermal Free Energies -1569.997843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5265 -1.5111 -2.4274 3.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0353 -157.3450 -133.3615 1.9013 -11.5094 8.7479

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