GENERAL INFO

Title: 000243015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3BrN2O2
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: -465.005691178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6791 1.7347 -0.0001 1.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3154 -60.8341 -65.9057 3.7462 0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -465.005710010 Eh
Zero-point correction 0.077583 Eh
Thermal correction to Energy 0.085994 Eh
Thermal correction to Enthalpy 0.086938 Eh
Thermal correction to Gibbs Free Energy 0.042174 Eh
Sum of electronic and zero-point Energies -464.928127 Eh
Sum of electronic and thermal Energies -464.919716 Eh
Sum of electronic and thermal Enthalpies -464.918772 Eh
Sum of electronic and thermal Free Energies -464.963536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 1.8557 -0.0001 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8449 -63.8193 -65.9054 10.9210 0.0011 0.0005

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