GENERAL INFO

Title: 000180860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 6 N 2 O 3 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: -2024.64888496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9667 5.7295 0.9747 8.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6871 -176.7347 -187.6681 -37.4811 -18.1314 1.3215

JOB |

Energies

Energy Value Units
SCF Done: -2024.64888633 Eh
Zero-point correction 0.293922 Eh
Thermal correction to Energy 0.323997 Eh
Thermal correction to Enthalpy 0.324941 Eh
Thermal correction to Gibbs Free Energy 0.228128 Eh
Sum of electronic and zero-point Energies -2024.354964 Eh
Sum of electronic and thermal Energies -2024.324889 Eh
Sum of electronic and thermal Enthalpies -2024.323945 Eh
Sum of electronic and thermal Free Energies -2024.420758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1648 -5.5981 0.1876 8.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2740 -178.9060 -187.9941 -41.3947 12.6401 1.1564

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