GENERAL INFO

Title: 000166773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 3 N 3
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: -433.626755079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 0.2454 0.0186 1.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4074 -92.6553 -97.8874 -0.8026 -0.2176 0.2409

JOB |

Energies

Energy Value Units
SCF Done: -433.626716725 Eh
Zero-point correction 0.069902 Eh
Thermal correction to Energy 0.081867 Eh
Thermal correction to Enthalpy 0.082811 Eh
Thermal correction to Gibbs Free Energy 0.027180 Eh
Sum of electronic and zero-point Energies -433.556815 Eh
Sum of electronic and thermal Energies -433.544850 Eh
Sum of electronic and thermal Enthalpies -433.543906 Eh
Sum of electronic and thermal Free Energies -433.599537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4377 -0.4405 0.0066 1.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8516 -92.6108 -97.8963 0.6146 0.1380 0.0865

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