GENERAL INFO

Title: 000276653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClFN2OS2
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: -1924.31465133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3599 0.7632 0.4894 2.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8957 -119.1738 -133.0334 3.1498 6.0071 4.0686

JOB |

Energies

Energy Value Units
SCF Done: -1924.31468495 Eh
Zero-point correction 0.141714 Eh
Thermal correction to Energy 0.157413 Eh
Thermal correction to Enthalpy 0.158357 Eh
Thermal correction to Gibbs Free Energy 0.095673 Eh
Sum of electronic and zero-point Energies -1924.172971 Eh
Sum of electronic and thermal Energies -1924.157272 Eh
Sum of electronic and thermal Enthalpies -1924.156328 Eh
Sum of electronic and thermal Free Energies -1924.219012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 -0.2470 0.8457 2.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7636 -129.2631 -123.0916 -0.5350 -6.8451 -7.1784

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