GENERAL INFO

Title: 000278167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClFNO4S
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: -1850.88539866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1956 1.1272 1.2786 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9324 -136.2986 -144.3998 2.2781 3.5505 5.6612

JOB |

Energies

Energy Value Units
SCF Done: -1850.88540353 Eh
Zero-point correction 0.201391 Eh
Thermal correction to Energy 0.221046 Eh
Thermal correction to Enthalpy 0.221990 Eh
Thermal correction to Gibbs Free Energy 0.150469 Eh
Sum of electronic and zero-point Energies -1850.684012 Eh
Sum of electronic and thermal Energies -1850.664358 Eh
Sum of electronic and thermal Enthalpies -1850.663413 Eh
Sum of electronic and thermal Free Energies -1850.734934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 -1.6252 -0.6827 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4767 -133.0024 -147.2648 -5.5503 -2.8440 0.4783

Report data Creative Commons License
This HTML file Creative Commons License