GENERAL INFO

Title: 000073010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 3 N 5
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: -546.702569541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8071 -0.0316 0.7658 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3026 -95.5940 -111.1770 -0.1691 -3.2637 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -546.702571518 Eh
Zero-point correction 0.150841 Eh
Thermal correction to Energy 0.165168 Eh
Thermal correction to Enthalpy 0.166112 Eh
Thermal correction to Gibbs Free Energy 0.106236 Eh
Sum of electronic and zero-point Energies -546.551731 Eh
Sum of electronic and thermal Energies -546.537404 Eh
Sum of electronic and thermal Enthalpies -546.536460 Eh
Sum of electronic and thermal Free Energies -546.596335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7896 -0.0108 0.8679 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6666 -95.5914 -111.0600 -0.0026 -4.7818 -0.0007

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