GENERAL INFO

Title: 000276393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrN4O
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: -538.539753426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3583 -0.3289 0.1315 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0705 -78.1776 -81.5945 -0.0941 0.2655 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -538.539729633 Eh
Zero-point correction 0.113657 Eh
Thermal correction to Energy 0.123907 Eh
Thermal correction to Enthalpy 0.124851 Eh
Thermal correction to Gibbs Free Energy 0.076525 Eh
Sum of electronic and zero-point Energies -538.426073 Eh
Sum of electronic and thermal Energies -538.415823 Eh
Sum of electronic and thermal Enthalpies -538.414879 Eh
Sum of electronic and thermal Free Energies -538.463204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0617 -2.6750 0.0064 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7193 -71.6737 -81.5992 -1.4560 -0.0009 -0.0044

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