GENERAL INFO

Title: 000002188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 N 1 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2218.37905431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8520 -10.0872 0.2752 10.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7994 -181.4325 -159.9596 1.7846 5.7571 2.2647

JOB |

Energies

Energy Value Units
SCF Done: -2218.37910422 Eh
Zero-point correction 0.120684 Eh
Thermal correction to Energy 0.141107 Eh
Thermal correction to Enthalpy 0.142051 Eh
Thermal correction to Gibbs Free Energy 0.068279 Eh
Sum of electronic and zero-point Energies -2218.258421 Eh
Sum of electronic and thermal Energies -2218.237997 Eh
Sum of electronic and thermal Enthalpies -2218.237053 Eh
Sum of electronic and thermal Free Energies -2218.310825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1181 10.5051 -0.1946 10.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1275 -182.2372 -159.6400 -6.2944 -1.5658 -1.9258

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