GENERAL INFO

Title: 000022359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Br 3 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: -603.008034548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4499 -0.0029 -1.9886 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8134 -124.5931 -121.4373 -0.0181 -9.0847 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -603.008061189 Eh
Zero-point correction 0.099202 Eh
Thermal correction to Energy 0.114851 Eh
Thermal correction to Enthalpy 0.115795 Eh
Thermal correction to Gibbs Free Energy 0.051357 Eh
Sum of electronic and zero-point Energies -602.908860 Eh
Sum of electronic and thermal Energies -602.893210 Eh
Sum of electronic and thermal Enthalpies -602.892266 Eh
Sum of electronic and thermal Free Energies -602.956704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3278 -0.0037 -2.1878 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1782 -124.5924 -122.8127 -0.0249 -11.7364 0.0211

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