GENERAL INFO

Title: 000180849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 6 N 2 O 4 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: -2099.70179168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1440 -7.8240 0.4462 12.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0891 -184.6779 -198.2423 29.3340 20.8962 -2.1182

JOB |

Energies

Energy Value Units
SCF Done: -2099.70177483 Eh
Zero-point correction 0.297678 Eh
Thermal correction to Energy 0.328667 Eh
Thermal correction to Enthalpy 0.329612 Eh
Thermal correction to Gibbs Free Energy 0.230875 Eh
Sum of electronic and zero-point Energies -2099.404097 Eh
Sum of electronic and thermal Energies -2099.373107 Eh
Sum of electronic and thermal Enthalpies -2099.372163 Eh
Sum of electronic and thermal Free Energies -2099.470899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2134 7.6709 1.0761 12.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5177 -185.8197 -197.7197 34.2011 -17.5151 3.6678

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