GENERAL INFO

Title: 000292586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClFNO2S
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: -1778.00808088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7179 0.4320 -0.6994 9.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5475 -136.5877 -146.2011 -2.0199 1.8105 6.3217

JOB |

Energies

Energy Value Units
SCF Done: -1778.00808801 Eh
Zero-point correction 0.227960 Eh
Thermal correction to Energy 0.247250 Eh
Thermal correction to Enthalpy 0.248195 Eh
Thermal correction to Gibbs Free Energy 0.177424 Eh
Sum of electronic and zero-point Energies -1777.780128 Eh
Sum of electronic and thermal Energies -1777.760838 Eh
Sum of electronic and thermal Enthalpies -1777.759893 Eh
Sum of electronic and thermal Free Energies -1777.830664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7306 -0.0554 -0.6491 9.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1423 -133.4618 -149.2692 0.8029 -2.3667 0.7876

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