GENERAL INFO

Title: 000297105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl4N2O5S2
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: -3620.12110885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.6351 6.1787 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1167 -207.2712 -189.6827 0.0024 0.0040 -8.1677

JOB |

Energies

Energy Value Units
SCF Done: -3620.12106235 Eh
Zero-point correction 0.193624 Eh
Thermal correction to Energy 0.220841 Eh
Thermal correction to Enthalpy 0.221785 Eh
Thermal correction to Gibbs Free Energy 0.129947 Eh
Sum of electronic and zero-point Energies -3619.927438 Eh
Sum of electronic and thermal Energies -3619.900222 Eh
Sum of electronic and thermal Enthalpies -3619.899277 Eh
Sum of electronic and thermal Free Energies -3619.991115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2086 -6.3437 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1175 -207.5756 -190.1713 0.0002 -0.0005 11.3115

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