GENERAL INFO

Title: 000180829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1985.41414756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5525 -1.9959 1.7843 10.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0393 -172.8818 -184.9941 -8.8938 2.5014 -3.4091

JOB |

Energies

Energy Value Units
SCF Done: -1985.41411768 Eh
Zero-point correction 0.267702 Eh
Thermal correction to Energy 0.295535 Eh
Thermal correction to Enthalpy 0.296479 Eh
Thermal correction to Gibbs Free Energy 0.204747 Eh
Sum of electronic and zero-point Energies -1985.146416 Eh
Sum of electronic and thermal Energies -1985.118583 Eh
Sum of electronic and thermal Enthalpies -1985.117639 Eh
Sum of electronic and thermal Free Energies -1985.209371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6163 2.0356 -1.2934 10.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3844 -182.7445 -175.1460 -3.3020 11.6201 -5.2804

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