GENERAL INFO

Title: 000100447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1049.65219402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1519 -1.0334 1.2689 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5675 -114.2909 -124.8196 -2.1296 3.1787 3.6020

JOB |

Energies

Energy Value Units
SCF Done: -1049.65211765 Eh
Zero-point correction 0.102057 Eh
Thermal correction to Energy 0.117820 Eh
Thermal correction to Enthalpy 0.118764 Eh
Thermal correction to Gibbs Free Energy 0.054786 Eh
Sum of electronic and zero-point Energies -1049.550061 Eh
Sum of electronic and thermal Energies -1049.534297 Eh
Sum of electronic and thermal Enthalpies -1049.533353 Eh
Sum of electronic and thermal Free Energies -1049.597332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2578 0.8163 -0.9533 5.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5035 -117.5319 -121.4051 1.0635 -4.3249 5.9762

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