GENERAL INFO

Title: 000239231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrN2O2
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: -467.544462881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2231 -4.7643 0.9038 4.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7755 -62.5403 -69.3359 -0.4582 2.2678 -0.5172

JOB |

Energies

Energy Value Units
SCF Done: -467.544432365 Eh
Zero-point correction 0.125332 Eh
Thermal correction to Energy 0.135049 Eh
Thermal correction to Enthalpy 0.135993 Eh
Thermal correction to Gibbs Free Energy 0.089107 Eh
Sum of electronic and zero-point Energies -467.419100 Eh
Sum of electronic and thermal Energies -467.409383 Eh
Sum of electronic and thermal Enthalpies -467.408439 Eh
Sum of electronic and thermal Free Energies -467.455325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4550 4.8228 -0.3187 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1581 -62.9606 -75.1972 -4.5612 -6.3443 -1.0546

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