GENERAL INFO

Title: 000247641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3BrN4O2
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: -574.505621491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 6.4966 0.0013 6.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1193 -73.4349 -77.6536 -10.5559 0.0015 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -574.505637939 Eh
Zero-point correction 0.090953 Eh
Thermal correction to Energy 0.100756 Eh
Thermal correction to Enthalpy 0.101700 Eh
Thermal correction to Gibbs Free Energy 0.054371 Eh
Sum of electronic and zero-point Energies -574.414685 Eh
Sum of electronic and thermal Energies -574.404882 Eh
Sum of electronic and thermal Enthalpies -574.403938 Eh
Sum of electronic and thermal Free Energies -574.451267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 -6.4349 0.0013 6.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1295 -81.4454 -77.6537 -8.7120 -0.0031 0.0012

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