GENERAL INFO

Title: 000277312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrN7
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: -742.207431212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9742 -4.9501 0.0015 5.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1391 -105.2466 -108.6172 20.9323 -0.0038 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -742.207391419 Eh
Zero-point correction 0.151769 Eh
Thermal correction to Energy 0.164420 Eh
Thermal correction to Enthalpy 0.165364 Eh
Thermal correction to Gibbs Free Energy 0.111909 Eh
Sum of electronic and zero-point Energies -742.055623 Eh
Sum of electronic and thermal Energies -742.042972 Eh
Sum of electronic and thermal Enthalpies -742.042027 Eh
Sum of electronic and thermal Free Energies -742.095483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0050 4.1614 -0.0015 5.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8356 -98.0287 -108.6161 -25.2299 0.0049 -0.0017

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