GENERAL INFO

Title: 000249355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN4
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: -541.922237688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0005 -0.2662 -0.0018 5.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1886 -77.5854 -92.1434 -17.2921 -0.0158 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -541.922241609 Eh
Zero-point correction 0.163642 Eh
Thermal correction to Energy 0.175960 Eh
Thermal correction to Enthalpy 0.176905 Eh
Thermal correction to Gibbs Free Energy 0.123179 Eh
Sum of electronic and zero-point Energies -541.758599 Eh
Sum of electronic and thermal Energies -541.746281 Eh
Sum of electronic and thermal Enthalpies -541.745337 Eh
Sum of electronic and thermal Free Energies -541.799063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8132 -1.3807 0.0018 5.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8770 -70.1161 -92.1418 19.8811 -0.0128 -0.0017

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