GENERAL INFO

Title: 000298470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Br2N2O2
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: -477.769615472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4590 -0.3882 0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -86.4903 -80.1370 4.3071 0.0128 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -477.769570197 Eh
Zero-point correction 0.066995 Eh
Thermal correction to Energy 0.076143 Eh
Thermal correction to Enthalpy 0.077087 Eh
Thermal correction to Gibbs Free Energy 0.029733 Eh
Sum of electronic and zero-point Energies -477.702575 Eh
Sum of electronic and thermal Energies -477.693427 Eh
Sum of electronic and thermal Enthalpies -477.692483 Eh
Sum of electronic and thermal Free Energies -477.739837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9757 -1.8053 -0.0001 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5727 -90.3791 -80.1370 2.8398 0.0166 0.0068

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