GENERAL INFO

Title: 000282506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrCl2N4
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: -1345.32974902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9761 0.4656 3.5634 6.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2518 -96.6750 -92.2542 0.7361 8.3624 1.5890

JOB |

Energies

Energy Value Units
SCF Done: -1345.32977980 Eh
Zero-point correction 0.106897 Eh
Thermal correction to Energy 0.118675 Eh
Thermal correction to Enthalpy 0.119619 Eh
Thermal correction to Gibbs Free Energy 0.064893 Eh
Sum of electronic and zero-point Energies -1345.222883 Eh
Sum of electronic and thermal Energies -1345.211105 Eh
Sum of electronic and thermal Enthalpies -1345.210161 Eh
Sum of electronic and thermal Free Energies -1345.264887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5327 -1.1559 3.9746 6.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7792 -96.4771 -86.6913 -1.6046 8.2625 -1.8404

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