GENERAL INFO

Title: 000222762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8BrN3
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: -410.555726370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3264 2.4654 -0.0251 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5149 -69.8807 -70.3338 -8.5141 -0.1753 0.2019

JOB |

Energies

Energy Value Units
SCF Done: -410.555700031 Eh
Zero-point correction 0.135181 Eh
Thermal correction to Energy 0.145942 Eh
Thermal correction to Enthalpy 0.146886 Eh
Thermal correction to Gibbs Free Energy 0.096965 Eh
Sum of electronic and zero-point Energies -410.420519 Eh
Sum of electronic and thermal Energies -410.409758 Eh
Sum of electronic and thermal Enthalpies -410.408814 Eh
Sum of electronic and thermal Free Energies -410.458735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9338 2.0246 0.0140 2.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4602 -63.9899 -70.3359 8.4469 0.0231 0.0466

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