GENERAL INFO

Title: 000149588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 8 S 2
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: -2547.39735479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0014 2.7888 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0170 -122.0687 -136.3974 -10.8342 0.0066 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2547.39735425 Eh
Zero-point correction 0.105179 Eh
Thermal correction to Energy 0.125852 Eh
Thermal correction to Enthalpy 0.126797 Eh
Thermal correction to Gibbs Free Energy 0.054506 Eh
Sum of electronic and zero-point Energies -2547.292175 Eh
Sum of electronic and thermal Energies -2547.271502 Eh
Sum of electronic and thermal Enthalpies -2547.270558 Eh
Sum of electronic and thermal Free Energies -2547.342848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0015 2.7888 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6439 -125.4458 -136.1229 -13.6713 -0.0061 -0.0041

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