GENERAL INFO

Title: 000245065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F6N2O2S
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: -1794.81428146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3134 -2.1178 -5.9572 8.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0338 -156.0769 -145.5002 9.4210 27.8807 -8.8110

JOB |

Energies

Energy Value Units
SCF Done: -1794.81421491 Eh
Zero-point correction 0.223358 Eh
Thermal correction to Energy 0.246509 Eh
Thermal correction to Enthalpy 0.247453 Eh
Thermal correction to Gibbs Free Energy 0.166895 Eh
Sum of electronic and zero-point Energies -1794.590857 Eh
Sum of electronic and thermal Energies -1794.567706 Eh
Sum of electronic and thermal Enthalpies -1794.566762 Eh
Sum of electronic and thermal Free Energies -1794.647320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6303 3.3858 -3.1842 8.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3515 -162.2198 -154.4808 -22.4885 9.9416 8.6754

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