GENERAL INFO

Title: 000267627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16FNO4S
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: -1623.54022510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4866 2.0825 3.6802 7.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8313 -166.0217 -159.9373 -17.9627 -2.1254 -12.5270

JOB |

Energies

Energy Value Units
SCF Done: -1623.54016801 Eh
Zero-point correction 0.314955 Eh
Thermal correction to Energy 0.339258 Eh
Thermal correction to Enthalpy 0.340203 Eh
Thermal correction to Gibbs Free Energy 0.255437 Eh
Sum of electronic and zero-point Energies -1623.225213 Eh
Sum of electronic and thermal Energies -1623.200910 Eh
Sum of electronic and thermal Enthalpies -1623.199965 Eh
Sum of electronic and thermal Free Energies -1623.284731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3251 3.2689 -3.0449 7.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5456 -173.1932 -153.6681 16.9075 3.6651 8.9051

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