GENERAL INFO

Title: 000103598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 1 N 2 O 2
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: -427.042820603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0311 -3.2201 1.4936 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9571 -52.9834 -60.2652 -6.5298 1.3597 -1.5470

JOB |

Energies

Energy Value Units
SCF Done: -427.042757821 Eh
Zero-point correction 0.073172 Eh
Thermal correction to Energy 0.081055 Eh
Thermal correction to Enthalpy 0.081999 Eh
Thermal correction to Gibbs Free Energy 0.038753 Eh
Sum of electronic and zero-point Energies -426.969586 Eh
Sum of electronic and thermal Energies -426.961703 Eh
Sum of electronic and thermal Enthalpies -426.960759 Eh
Sum of electronic and thermal Free Energies -427.004005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0473 3.2669 -2.6316 4.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6719 -75.0524 -58.6009 -8.6821 4.7887 -4.5333

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