GENERAL INFO

Title: 000277952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrN2O4
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: -730.566501116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0604 0.1940 0.0234 0.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4110 -88.0322 -94.2893 -3.3863 0.8738 0.8136

JOB |

Energies

Energy Value Units
SCF Done: -730.566533292 Eh
Zero-point correction 0.124010 Eh
Thermal correction to Energy 0.137321 Eh
Thermal correction to Enthalpy 0.138265 Eh
Thermal correction to Gibbs Free Energy 0.080687 Eh
Sum of electronic and zero-point Energies -730.442524 Eh
Sum of electronic and thermal Energies -730.429212 Eh
Sum of electronic and thermal Enthalpies -730.428268 Eh
Sum of electronic and thermal Free Energies -730.485846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -0.2023 0.0032 0.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0926 -90.4087 -94.3631 -11.6265 -0.0085 0.0035

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