GENERAL INFO

Title: 000035550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 6 N 4 O 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: -3323.69651635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 3.5997 -0.6469 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8768 -142.6656 -145.0138 3.9797 2.8742 -3.1396

JOB |

Energies

Energy Value Units
SCF Done: -3323.69646790 Eh
Zero-point correction 0.135837 Eh
Thermal correction to Energy 0.155654 Eh
Thermal correction to Enthalpy 0.156599 Eh
Thermal correction to Gibbs Free Energy 0.083091 Eh
Sum of electronic and zero-point Energies -3323.560631 Eh
Sum of electronic and thermal Energies -3323.540814 Eh
Sum of electronic and thermal Enthalpies -3323.539869 Eh
Sum of electronic and thermal Free Energies -3323.613376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2393 3.4722 -0.3090 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0387 -138.9382 -145.4553 2.6056 3.7384 -3.1914

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