GENERAL INFO

Title: 000294476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16F6N2O2S3
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: -2594.52831125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.9955 2.3098 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8676 -178.8399 -180.6346 -7.9705 -4.6528 1.4166

JOB |

Energies

Energy Value Units
SCF Done: -2594.52826395 Eh
Zero-point correction 0.299777 Eh
Thermal correction to Energy 0.326349 Eh
Thermal correction to Enthalpy 0.327293 Eh
Thermal correction to Gibbs Free Energy 0.240618 Eh
Sum of electronic and zero-point Energies -2594.228487 Eh
Sum of electronic and thermal Energies -2594.201915 Eh
Sum of electronic and thermal Enthalpies -2594.200971 Eh
Sum of electronic and thermal Free Energies -2594.287646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 0.4711 2.4705 2.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8506 -178.0744 -181.2729 -9.2756 0.0750 -0.2847

Report data Creative Commons License
This HTML file Creative Commons License