GENERAL INFO

Title: 000249189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN6
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: -689.425836288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2229 0.4627 -0.0079 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2659 -80.0413 -108.4379 -2.7034 0.0711 -1.6656

JOB |

Energies

Energy Value Units
SCF Done: -689.425847953 Eh
Zero-point correction 0.183757 Eh
Thermal correction to Energy 0.197830 Eh
Thermal correction to Enthalpy 0.198774 Eh
Thermal correction to Gibbs Free Energy 0.141201 Eh
Sum of electronic and zero-point Energies -689.242091 Eh
Sum of electronic and thermal Energies -689.228018 Eh
Sum of electronic and thermal Enthalpies -689.227074 Eh
Sum of electronic and thermal Free Energies -689.284647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2385 -0.2866 0.0027 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1326 -79.6962 -108.5342 -1.1010 0.0822 0.0379

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