GENERAL INFO

Title: 000284989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2INO2S
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: -2074.09805761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6202 4.8660 -2.5153 6.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4703 -169.4297 -155.0894 -14.0621 2.5951 12.0453

JOB |

Energies

Energy Value Units
SCF Done: -2074.09800801 Eh
Zero-point correction 0.224538 Eh
Thermal correction to Energy 0.247046 Eh
Thermal correction to Enthalpy 0.247990 Eh
Thermal correction to Gibbs Free Energy 0.167376 Eh
Sum of electronic and zero-point Energies -2073.873470 Eh
Sum of electronic and thermal Energies -2073.850962 Eh
Sum of electronic and thermal Enthalpies -2073.850018 Eh
Sum of electronic and thermal Free Energies -2073.930632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3101 6.0716 2.1293 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1563 -157.5334 -154.3281 22.3440 9.6564 -10.1559

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