GENERAL INFO

Title: 000035005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 2 Cl 1 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: -1050.94957613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0272 2.2577 0.3769 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0202 -109.3127 -119.2548 -2.6887 -0.2601 1.5485

JOB |

Energies

Energy Value Units
SCF Done: -1050.94957597 Eh
Zero-point correction 0.129033 Eh
Thermal correction to Energy 0.143278 Eh
Thermal correction to Enthalpy 0.144222 Eh
Thermal correction to Gibbs Free Energy 0.084062 Eh
Sum of electronic and zero-point Energies -1050.820543 Eh
Sum of electronic and thermal Energies -1050.806298 Eh
Sum of electronic and thermal Enthalpies -1050.805354 Eh
Sum of electronic and thermal Free Energies -1050.865514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9142 -2.3842 0.0073 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7765 -107.3883 -119.4884 4.0780 -0.0136 -0.0609

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