GENERAL INFO

Title: 000225989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl6O5S
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: -3917.48290415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8291 2.1801 2.4821 3.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7209 -176.2196 -172.0962 5.4527 6.3613 -2.6577

JOB |

Energies

Energy Value Units
SCF Done: -3917.48282912 Eh
Zero-point correction 0.148115 Eh
Thermal correction to Energy 0.171590 Eh
Thermal correction to Enthalpy 0.172535 Eh
Thermal correction to Gibbs Free Energy 0.091858 Eh
Sum of electronic and zero-point Energies -3917.334714 Eh
Sum of electronic and thermal Energies -3917.311239 Eh
Sum of electronic and thermal Enthalpies -3917.310295 Eh
Sum of electronic and thermal Free Energies -3917.390971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8491 -2.6621 -1.9491 3.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5941 -175.6691 -171.5235 -7.2836 -6.5546 -1.1695

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