GENERAL INFO

Title: 000281132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO4S
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: -1392.81840808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2822 2.2030 0.8219 5.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3437 -126.9841 -134.6972 21.8908 10.9030 5.3632

JOB |

Energies

Energy Value Units
SCF Done: -1392.81832531 Eh
Zero-point correction 0.234099 Eh
Thermal correction to Energy 0.253443 Eh
Thermal correction to Enthalpy 0.254387 Eh
Thermal correction to Gibbs Free Energy 0.183839 Eh
Sum of electronic and zero-point Energies -1392.584227 Eh
Sum of electronic and thermal Energies -1392.564882 Eh
Sum of electronic and thermal Enthalpies -1392.563938 Eh
Sum of electronic and thermal Free Energies -1392.634486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3308 2.1909 -0.4697 5.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3192 -122.6587 -137.6087 22.6771 -1.4562 0.5920

Report data Creative Commons License
This HTML file Creative Commons License