GENERAL INFO

Title: 000257544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl6O6S5
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: -5737.66824894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1617 3.9049 -8.4793 9.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7006 -266.4114 -267.5768 0.7367 -12.5832 -16.0359

JOB |

Energies

Energy Value Units
SCF Done: -5737.66830463 Eh
Zero-point correction 0.196052 Eh
Thermal correction to Energy 0.232357 Eh
Thermal correction to Enthalpy 0.233301 Eh
Thermal correction to Gibbs Free Energy 0.118819 Eh
Sum of electronic and zero-point Energies -5737.472253 Eh
Sum of electronic and thermal Energies -5737.435948 Eh
Sum of electronic and thermal Enthalpies -5737.435004 Eh
Sum of electronic and thermal Free Energies -5737.549486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3024 4.1413 8.4406 9.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0802 -261.0321 -264.7545 0.8716 -12.6506 21.4108

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