GENERAL INFO

Title: 000278466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrN2O3
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: -502.245020457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8267 0.0000 0.0573 0.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9264 -73.1831 -66.0419 -0.0007 4.0833 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -502.244971735 Eh
Zero-point correction 0.078892 Eh
Thermal correction to Energy 0.087657 Eh
Thermal correction to Enthalpy 0.088601 Eh
Thermal correction to Gibbs Free Energy 0.043198 Eh
Sum of electronic and zero-point Energies -502.166079 Eh
Sum of electronic and thermal Energies -502.157315 Eh
Sum of electronic and thermal Enthalpies -502.156371 Eh
Sum of electronic and thermal Free Energies -502.201774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7883 0.0000 -0.2579 0.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5236 -73.1823 -68.5613 0.0000 5.4712 0.0000

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