GENERAL INFO

Title: 000269429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl6O6S2
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: -4583.16750551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 -1.4146 -2.5599 3.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1322 -217.5034 -230.1472 -0.0408 18.8862 -4.1781

JOB |

Energies

Energy Value Units
SCF Done: -4583.16743263 Eh
Zero-point correction 0.221556 Eh
Thermal correction to Energy 0.254410 Eh
Thermal correction to Enthalpy 0.255355 Eh
Thermal correction to Gibbs Free Energy 0.153224 Eh
Sum of electronic and zero-point Energies -4582.945877 Eh
Sum of electronic and thermal Energies -4582.913022 Eh
Sum of electronic and thermal Enthalpies -4582.912078 Eh
Sum of electronic and thermal Free Energies -4583.014209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 -1.8215 -2.1775 3.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8794 -225.8829 -223.3188 -17.2182 -7.2669 -8.6603

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