GENERAL INFO

Title: 000269086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8FNO3S
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: -1315.34868556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9317 7.7268 -0.7888 8.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5539 -115.3062 -121.4445 -8.9713 -0.1171 -1.5871

JOB |

Energies

Energy Value Units
SCF Done: -1315.34866484 Eh
Zero-point correction 0.187475 Eh
Thermal correction to Energy 0.204063 Eh
Thermal correction to Enthalpy 0.205008 Eh
Thermal correction to Gibbs Free Energy 0.142524 Eh
Sum of electronic and zero-point Energies -1315.161190 Eh
Sum of electronic and thermal Energies -1315.144601 Eh
Sum of electronic and thermal Enthalpies -1315.143657 Eh
Sum of electronic and thermal Free Energies -1315.206141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7162 7.8449 0.0052 8.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4577 -116.8362 -121.6812 7.8149 0.0371 0.0270

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