GENERAL INFO

Title: 000189516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 5 N 2 O 2 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: -1774.26125335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 7.8011 -2.1155 8.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8046 -165.3537 -155.5187 0.9333 3.5252 -5.0403

JOB |

Energies

Energy Value Units
SCF Done: -1774.26127758 Eh
Zero-point correction 0.287281 Eh
Thermal correction to Energy 0.313390 Eh
Thermal correction to Enthalpy 0.314334 Eh
Thermal correction to Gibbs Free Energy 0.228590 Eh
Sum of electronic and zero-point Energies -1773.973996 Eh
Sum of electronic and thermal Energies -1773.947888 Eh
Sum of electronic and thermal Enthalpies -1773.946944 Eh
Sum of electronic and thermal Free Energies -1774.032688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 -7.7773 -2.0825 8.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5489 -164.4066 -156.1915 -0.5713 -2.4603 4.6165

Report data Creative Commons License
This HTML file Creative Commons License