GENERAL INFO

Title: 000170668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 N 4
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: -463.442526038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1613 5.3169 -0.1639 8.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1369 -62.4941 -76.4776 -1.4812 0.2717 -0.1739

JOB |

Energies

Energy Value Units
SCF Done: -463.442530648 Eh
Zero-point correction 0.108603 Eh
Thermal correction to Energy 0.119016 Eh
Thermal correction to Enthalpy 0.119961 Eh
Thermal correction to Gibbs Free Energy 0.071949 Eh
Sum of electronic and zero-point Energies -463.333928 Eh
Sum of electronic and thermal Energies -463.323514 Eh
Sum of electronic and thermal Enthalpies -463.322570 Eh
Sum of electronic and thermal Free Energies -463.370582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9833 -1.5900 0.0053 8.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2857 -69.5955 -76.4880 4.5783 0.0364 -0.0292

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