GENERAL INFO

Title: 000096252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 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: -1599.20830125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2420 9.2808 0.3280 12.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3073 -112.4372 -116.6742 8.6983 3.1353 0.9804

JOB |

Energies

Energy Value Units
SCF Done: -1599.20828179 Eh
Zero-point correction 0.172755 Eh
Thermal correction to Energy 0.188134 Eh
Thermal correction to Enthalpy 0.189078 Eh
Thermal correction to Gibbs Free Energy 0.128899 Eh
Sum of electronic and zero-point Energies -1599.035527 Eh
Sum of electronic and thermal Energies -1599.020148 Eh
Sum of electronic and thermal Enthalpies -1599.019203 Eh
Sum of electronic and thermal Free Energies -1599.079383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8379 -8.7217 0.0477 12.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3332 -110.0463 -116.9143 13.0442 -0.2599 0.0373

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