GENERAL INFO

Title: 000261437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN3O3
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: -634.774989458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 1.6257 -0.0006 1.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4038 -81.4609 -81.0705 -14.6308 -0.0004 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -634.775007639 Eh
Zero-point correction 0.124277 Eh
Thermal correction to Energy 0.137355 Eh
Thermal correction to Enthalpy 0.138299 Eh
Thermal correction to Gibbs Free Energy 0.081329 Eh
Sum of electronic and zero-point Energies -634.650731 Eh
Sum of electronic and thermal Energies -634.637653 Eh
Sum of electronic and thermal Enthalpies -634.636708 Eh
Sum of electronic and thermal Free Energies -634.693679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.0510 -0.0006 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0413 -74.1596 -81.0716 3.7578 -0.0025 -0.0033

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