GENERAL INFO

Title: 000180859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106499
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: -2024.66767413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1577 -2.8774 2.1826 10.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0652 -178.2202 -191.5809 -12.0931 3.4110 -2.8262

JOB |

Energies

Energy Value Units
SCF Done: -2024.66758353 Eh
Zero-point correction 0.295084 Eh
Thermal correction to Energy 0.324561 Eh
Thermal correction to Enthalpy 0.325505 Eh
Thermal correction to Gibbs Free Energy 0.230397 Eh
Sum of electronic and zero-point Energies -2024.372499 Eh
Sum of electronic and thermal Energies -2024.343022 Eh
Sum of electronic and thermal Enthalpies -2024.342078 Eh
Sum of electronic and thermal Free Energies -2024.437186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2701 3.1239 -0.9992 10.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9636 -184.7411 -184.9184 -9.2074 11.8770 -6.7049

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