GENERAL INFO

Title: 000032434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 6 N 4 O 3 S 1
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: -4062.11463022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 -2.0492 0.5811 2.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9068 -203.8410 -182.0251 12.2876 -4.0076 -1.5757

JOB |

Energies

Energy Value Units
SCF Done: -4062.11448187 Eh
Zero-point correction 0.171962 Eh
Thermal correction to Energy 0.198389 Eh
Thermal correction to Enthalpy 0.199334 Eh
Thermal correction to Gibbs Free Energy 0.108999 Eh
Sum of electronic and zero-point Energies -4061.942520 Eh
Sum of electronic and thermal Energies -4061.916093 Eh
Sum of electronic and thermal Enthalpies -4061.915148 Eh
Sum of electronic and thermal Free Energies -4062.005483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5798 -1.7151 1.1931 2.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5936 -200.7077 -182.7311 9.7659 -5.2744 4.4576

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