GENERAL INFO

Title: 000034984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 4 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: -464.913010119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.1966 -0.0002 6.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0455 -99.0136 -112.9880 -0.0002 0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -464.913010120 Eh
Zero-point correction 0.095862 Eh
Thermal correction to Energy 0.109895 Eh
Thermal correction to Enthalpy 0.110840 Eh
Thermal correction to Gibbs Free Energy 0.047802 Eh
Sum of electronic and zero-point Energies -464.817148 Eh
Sum of electronic and thermal Energies -464.803115 Eh
Sum of electronic and thermal Enthalpies -464.802171 Eh
Sum of electronic and thermal Free Energies -464.865208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.1966 -0.0002 6.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0455 -87.6610 -112.9880 0.0003 0.0005 -0.0007

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