GENERAL INFO

Title: 000250896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl4O6S2
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: -3703.63068513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0138 -2.0294 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1698 -233.5029 -204.4616 -24.4173 -0.1523 -0.1878

JOB |

Energies

Energy Value Units
SCF Done: -3703.63071901 Eh
Zero-point correction 0.272270 Eh
Thermal correction to Energy 0.303101 Eh
Thermal correction to Enthalpy 0.304045 Eh
Thermal correction to Gibbs Free Energy 0.200140 Eh
Sum of electronic and zero-point Energies -3703.358449 Eh
Sum of electronic and thermal Energies -3703.327618 Eh
Sum of electronic and thermal Enthalpies -3703.326674 Eh
Sum of electronic and thermal Free Energies -3703.430579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0110 -2.0293 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8606 -234.8075 -203.5478 -23.2788 -0.1123 -0.1601

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