GENERAL INFO

Title: 000228079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2O4
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: -731.784916599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 1.9233 0.1383 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3130 -94.6487 -98.4327 8.1052 0.2526 -0.0946

JOB |

Energies

Energy Value Units
SCF Done: -731.784900131 Eh
Zero-point correction 0.145040 Eh
Thermal correction to Energy 0.159891 Eh
Thermal correction to Enthalpy 0.160835 Eh
Thermal correction to Gibbs Free Energy 0.100398 Eh
Sum of electronic and zero-point Energies -731.639860 Eh
Sum of electronic and thermal Energies -731.625009 Eh
Sum of electronic and thermal Enthalpies -731.624065 Eh
Sum of electronic and thermal Free Energies -731.684502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4462 1.3847 -0.0235 2.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2586 -115.1038 -98.4401 -0.8603 0.3389 0.7084

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