GENERAL INFO

Title: 000248508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O8S2
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: -3088.90160265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3404 -2.9503 1.7467 4.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8572 -162.5622 -155.3440 11.5695 11.5572 -13.1353

JOB |

Energies

Energy Value Units
SCF Done: -3088.90162439 Eh
Zero-point correction 0.221070 Eh
Thermal correction to Energy 0.246513 Eh
Thermal correction to Enthalpy 0.247457 Eh
Thermal correction to Gibbs Free Energy 0.163997 Eh
Sum of electronic and zero-point Energies -3088.680554 Eh
Sum of electronic and thermal Energies -3088.655111 Eh
Sum of electronic and thermal Enthalpies -3088.654167 Eh
Sum of electronic and thermal Free Energies -3088.737628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0910 -0.6176 0.3450 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7584 -173.5792 -163.6929 -5.3999 1.3971 -17.3346

Report data Creative Commons License
This HTML file Creative Commons License