GENERAL INFO

Title: 000296224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrN3
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: -447.379102867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6117 3.8298 0.0003 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9322 -62.8951 -74.9489 -4.0357 -0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -447.379091128 Eh
Zero-point correction 0.120345 Eh
Thermal correction to Energy 0.129706 Eh
Thermal correction to Enthalpy 0.130650 Eh
Thermal correction to Gibbs Free Energy 0.084456 Eh
Sum of electronic and zero-point Energies -447.258746 Eh
Sum of electronic and thermal Energies -447.249385 Eh
Sum of electronic and thermal Enthalpies -447.248441 Eh
Sum of electronic and thermal Free Energies -447.294635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8541 1.5523 0.0003 4.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5074 -77.5122 -74.9485 -11.8830 -0.0021 0.0006

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