GENERAL INFO

Title: 000250946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5BrCl2N4
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: -1573.64273659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0927 -0.7298 -0.2692 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4524 -132.8350 -128.4556 4.1833 1.2081 -1.5273

JOB |

Energies

Energy Value Units
SCF Done: -1573.64275275 Eh
Zero-point correction 0.139844 Eh
Thermal correction to Energy 0.155838 Eh
Thermal correction to Enthalpy 0.156782 Eh
Thermal correction to Gibbs Free Energy 0.093203 Eh
Sum of electronic and zero-point Energies -1573.502909 Eh
Sum of electronic and thermal Energies -1573.486914 Eh
Sum of electronic and thermal Enthalpies -1573.485970 Eh
Sum of electronic and thermal Free Energies -1573.549550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -0.8308 -0.0099 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3745 -132.6858 -127.9746 4.1076 -0.0217 0.0056

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