GENERAL INFO

Title: 000292535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3BrN2O2
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: -541.100072859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5498 2.2448 0.0006 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5245 -79.1090 -76.9777 4.2016 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -541.100096413 Eh
Zero-point correction 0.087812 Eh
Thermal correction to Energy 0.098192 Eh
Thermal correction to Enthalpy 0.099136 Eh
Thermal correction to Gibbs Free Energy 0.049632 Eh
Sum of electronic and zero-point Energies -541.012285 Eh
Sum of electronic and thermal Energies -541.001904 Eh
Sum of electronic and thermal Enthalpies -541.000960 Eh
Sum of electronic and thermal Free Energies -541.050465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4209 -2.5400 0.0006 5.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1183 -78.1791 -76.9775 1.5437 0.0010 -0.0006

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