GENERAL INFO

Title: 000284988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2INO2S
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: -2034.84986856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4872 5.3046 1.0551 6.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9331 -159.5023 -146.3982 18.0454 -0.0668 -7.8588

JOB |

Energies

Energy Value Units
SCF Done: -2034.84989893 Eh
Zero-point correction 0.197652 Eh
Thermal correction to Energy 0.217771 Eh
Thermal correction to Enthalpy 0.218715 Eh
Thermal correction to Gibbs Free Energy 0.143838 Eh
Sum of electronic and zero-point Energies -2034.652247 Eh
Sum of electronic and thermal Energies -2034.632128 Eh
Sum of electronic and thermal Enthalpies -2034.631184 Eh
Sum of electronic and thermal Free Energies -2034.706061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8924 4.2159 -3.9084 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0278 -147.2927 -155.1200 -21.7294 15.6885 7.6130

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