GENERAL INFO

Title: 000228958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl6N2O4S
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: -4143.20565897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5891 -1.6850 -1.1711 3.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6827 -221.2604 -200.0107 11.3796 23.0518 -5.9817

JOB |

Energies

Energy Value Units
SCF Done: -4143.20565450 Eh
Zero-point correction 0.206809 Eh
Thermal correction to Energy 0.234474 Eh
Thermal correction to Enthalpy 0.235418 Eh
Thermal correction to Gibbs Free Energy 0.145888 Eh
Sum of electronic and zero-point Energies -4142.998846 Eh
Sum of electronic and thermal Energies -4142.971180 Eh
Sum of electronic and thermal Enthalpies -4142.970236 Eh
Sum of electronic and thermal Free Energies -4143.059767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 -1.7318 1.1527 3.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4394 -221.6172 -200.7096 -12.8602 24.1746 5.8274

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