GENERAL INFO

Title: 000251739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrCl2N5
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: -1592.13653495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7549 -1.7584 0.2648 5.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7537 -109.5357 -133.3310 8.0980 0.4462 1.5542

JOB |

Energies

Energy Value Units
SCF Done: -1592.13652740 Eh
Zero-point correction 0.175837 Eh
Thermal correction to Energy 0.192806 Eh
Thermal correction to Enthalpy 0.193750 Eh
Thermal correction to Gibbs Free Energy 0.129028 Eh
Sum of electronic and zero-point Energies -1591.960690 Eh
Sum of electronic and thermal Energies -1591.943722 Eh
Sum of electronic and thermal Enthalpies -1591.942778 Eh
Sum of electronic and thermal Free Energies -1592.007499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0524 -0.4915 -0.0073 5.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2464 -106.6145 -133.3837 -5.3246 0.0153 -0.0185

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