GENERAL INFO

Title: 000232818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl6NOS
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: -3785.36355939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 -0.0060 0.6599 1.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1814 -178.6066 -166.4642 -0.0344 4.5297 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -3785.36355576 Eh
Zero-point correction 0.147232 Eh
Thermal correction to Energy 0.168193 Eh
Thermal correction to Enthalpy 0.169138 Eh
Thermal correction to Gibbs Free Energy 0.093215 Eh
Sum of electronic and zero-point Energies -3785.216324 Eh
Sum of electronic and thermal Energies -3785.195362 Eh
Sum of electronic and thermal Enthalpies -3785.194418 Eh
Sum of electronic and thermal Free Energies -3785.270341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4357 0.0043 -0.5861 1.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2149 -178.6059 -166.1663 -0.0269 3.7281 -0.1037

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