GENERAL INFO

Title: 000022356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Br 2 N 4
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: -590.249231579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7324 2.0991 -0.9908 4.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9264 -107.1099 -113.0743 -7.5101 4.3115 -7.4497

JOB |

Energies

Energy Value Units
SCF Done: -590.249249446 Eh
Zero-point correction 0.110256 Eh
Thermal correction to Energy 0.124864 Eh
Thermal correction to Enthalpy 0.125809 Eh
Thermal correction to Gibbs Free Energy 0.064009 Eh
Sum of electronic and zero-point Energies -590.138994 Eh
Sum of electronic and thermal Energies -590.124385 Eh
Sum of electronic and thermal Enthalpies -590.123441 Eh
Sum of electronic and thermal Free Energies -590.185240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0230 -1.7701 -0.0446 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7021 -99.0345 -118.0381 7.7081 0.1577 0.2684

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