GENERAL INFO

Title: 000042860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -552.284855993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3714 0.0010 5.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8098 -100.3046 -101.5627 0.0000 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.284855995 Eh
Zero-point correction 0.111454 Eh
Thermal correction to Energy 0.122544 Eh
Thermal correction to Enthalpy 0.123489 Eh
Thermal correction to Gibbs Free Energy 0.071864 Eh
Sum of electronic and zero-point Energies -552.173402 Eh
Sum of electronic and thermal Energies -552.162312 Eh
Sum of electronic and thermal Enthalpies -552.161367 Eh
Sum of electronic and thermal Free Energies -552.212992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.3714 -0.0010 5.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8098 -106.6978 -101.5627 0.0000 0.0003 -0.0011

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