GENERAL INFO

Title: 000128993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 F 10 S 2
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: -2328.63531828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -0.0985 0.0102 0.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6248 -169.7275 -159.0518 0.0492 -0.5911 -0.1263

JOB |

Energies

Energy Value Units
SCF Done: -2328.63530687 Eh
Zero-point correction 0.153288 Eh
Thermal correction to Energy 0.178382 Eh
Thermal correction to Enthalpy 0.179326 Eh
Thermal correction to Gibbs Free Energy 0.094312 Eh
Sum of electronic and zero-point Energies -2328.482019 Eh
Sum of electronic and thermal Energies -2328.456925 Eh
Sum of electronic and thermal Enthalpies -2328.455981 Eh
Sum of electronic and thermal Free Energies -2328.540995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 -0.0985 0.0108 0.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4767 -169.7233 -159.1998 0.0102 -2.0669 0.0519

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