GENERAL INFO

Title: 000034977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 6 N 4 O 2 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: -3988.11083246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8927 -2.5002 3.3736 6.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0072 -205.0207 -189.8363 -15.3941 13.0083 2.4444

JOB |

Energies

Energy Value Units
SCF Done: -3988.11078467 Eh
Zero-point correction 0.188707 Eh
Thermal correction to Energy 0.215250 Eh
Thermal correction to Enthalpy 0.216194 Eh
Thermal correction to Gibbs Free Energy 0.126235 Eh
Sum of electronic and zero-point Energies -3987.922077 Eh
Sum of electronic and thermal Energies -3987.895535 Eh
Sum of electronic and thermal Enthalpies -3987.894590 Eh
Sum of electronic and thermal Free Energies -3987.984549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8583 0.8831 4.1438 6.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6421 -198.0857 -196.8605 8.7738 22.2928 -6.3636

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