GENERAL INFO

Title: 000287027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F14O4S
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: -2556.62248278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.1120 2.0864 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8199 -196.8247 -175.3822 -7.6667 -0.2333 -0.9273

JOB |

Energies

Energy Value Units
SCF Done: -2556.62237646 Eh
Zero-point correction 0.209086 Eh
Thermal correction to Energy 0.241574 Eh
Thermal correction to Enthalpy 0.242518 Eh
Thermal correction to Gibbs Free Energy 0.140419 Eh
Sum of electronic and zero-point Energies -2556.413290 Eh
Sum of electronic and thermal Energies -2556.380802 Eh
Sum of electronic and thermal Enthalpies -2556.379858 Eh
Sum of electronic and thermal Free Energies -2556.481957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0149 2.0885 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3902 -194.2920 -177.1605 -6.0735 -0.0822 -0.0432

Report data Creative Commons License
This HTML file Creative Commons License