GENERAL INFO

Title: 000288011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClFNO4S
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: -1928.18184952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -2.5838 3.9132 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6266 -154.6825 -157.4474 -10.6809 21.9233 -5.3921

JOB |

Energies

Energy Value Units
SCF Done: -1928.18186190 Eh
Zero-point correction 0.234303 Eh
Thermal correction to Energy 0.257004 Eh
Thermal correction to Enthalpy 0.257948 Eh
Thermal correction to Gibbs Free Energy 0.177953 Eh
Sum of electronic and zero-point Energies -1927.947559 Eh
Sum of electronic and thermal Energies -1927.924858 Eh
Sum of electronic and thermal Enthalpies -1927.923914 Eh
Sum of electronic and thermal Free Energies -1928.003909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 4.6818 -0.6202 4.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7944 -148.8011 -160.6225 14.8657 -3.3654 0.1531

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