GENERAL INFO

Title: 000034891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Br 6 N 4
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: -490.432505215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.9251 -0.0008 4.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9789 -122.9503 -139.5070 -0.0004 0.2805 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -490.432491637 Eh
Zero-point correction 0.073245 Eh
Thermal correction to Energy 0.089850 Eh
Thermal correction to Enthalpy 0.090794 Eh
Thermal correction to Gibbs Free Energy 0.022350 Eh
Sum of electronic and zero-point Energies -490.359246 Eh
Sum of electronic and thermal Energies -490.342642 Eh
Sum of electronic and thermal Enthalpies -490.341698 Eh
Sum of electronic and thermal Free Energies -490.410142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9253 0.0005 4.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9367 -116.5064 -139.5507 -0.0001 0.6991 0.0040

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