GENERAL INFO

Title: 000269253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2N2O
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: -405.099531976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3451 0.7840 -0.3275 3.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9239 -72.6720 -75.5242 4.5366 -1.8258 -0.6293

JOB |

Energies

Energy Value Units
SCF Done: -405.099557164 Eh
Zero-point correction 0.107871 Eh
Thermal correction to Energy 0.118836 Eh
Thermal correction to Enthalpy 0.119780 Eh
Thermal correction to Gibbs Free Energy 0.068653 Eh
Sum of electronic and zero-point Energies -404.991686 Eh
Sum of electronic and thermal Energies -404.980721 Eh
Sum of electronic and thermal Enthalpies -404.979777 Eh
Sum of electronic and thermal Free Energies -405.030904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3539 -0.1050 -0.8076 3.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9541 -75.6140 -72.0993 -0.1629 -3.6179 0.1141

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