GENERAL INFO

Title: 000035004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 2 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: -591.570495183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4633 1.5167 0.3074 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2042 -99.1910 -107.8478 -0.2793 0.0648 1.3826

JOB |

Energies

Energy Value Units
SCF Done: -591.570526236 Eh
Zero-point correction 0.138839 Eh
Thermal correction to Energy 0.151744 Eh
Thermal correction to Enthalpy 0.152689 Eh
Thermal correction to Gibbs Free Energy 0.096138 Eh
Sum of electronic and zero-point Energies -591.431687 Eh
Sum of electronic and thermal Energies -591.418782 Eh
Sum of electronic and thermal Enthalpies -591.417838 Eh
Sum of electronic and thermal Free Energies -591.474389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3152 -1.9221 -0.0004 4.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7702 -97.7396 -108.0601 3.3610 0.0114 -0.0166

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