GENERAL INFO

Title: 000220787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2O3
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: -656.753745610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0754 -3.5798 -0.2574 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3917 -100.9672 -90.6655 9.6407 -0.3731 -2.1503

JOB |

Energies

Energy Value Units
SCF Done: -656.753747870 Eh
Zero-point correction 0.144373 Eh
Thermal correction to Energy 0.157042 Eh
Thermal correction to Enthalpy 0.157986 Eh
Thermal correction to Gibbs Free Energy 0.101273 Eh
Sum of electronic and zero-point Energies -656.609375 Eh
Sum of electronic and thermal Energies -656.596706 Eh
Sum of electronic and thermal Enthalpies -656.595762 Eh
Sum of electronic and thermal Free Energies -656.652475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3730 2.8996 0.0318 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8903 -103.7760 -90.5527 -3.2663 0.3038 0.1271

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