GENERAL INFO

Title: 000131271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 6 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: -1555.17005048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4058 1.0446 1.5801 8.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2859 -91.4193 -101.2168 12.3384 -5.1701 -1.1992

JOB |

Energies

Energy Value Units
SCF Done: -1555.17003861 Eh
Zero-point correction 0.136859 Eh
Thermal correction to Energy 0.150985 Eh
Thermal correction to Enthalpy 0.151929 Eh
Thermal correction to Gibbs Free Energy 0.094635 Eh
Sum of electronic and zero-point Energies -1555.033180 Eh
Sum of electronic and thermal Energies -1555.019053 Eh
Sum of electronic and thermal Enthalpies -1555.018109 Eh
Sum of electronic and thermal Free Energies -1555.075404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5886 0.7025 -0.0056 8.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0866 -90.0691 -102.2916 11.0460 0.0098 0.0224

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