GENERAL INFO

Title: 000274089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrN3O2
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: -558.501317241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2377 1.4971 -0.0017 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6920 -80.4584 -79.5107 3.2584 0.0013 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -558.501350405 Eh
Zero-point correction 0.104353 Eh
Thermal correction to Energy 0.114029 Eh
Thermal correction to Enthalpy 0.114973 Eh
Thermal correction to Gibbs Free Energy 0.067899 Eh
Sum of electronic and zero-point Energies -558.396997 Eh
Sum of electronic and thermal Energies -558.387322 Eh
Sum of electronic and thermal Enthalpies -558.386378 Eh
Sum of electronic and thermal Free Energies -558.433451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4063 -2.9326 0.0017 4.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9722 -77.3667 -79.5111 -0.5439 -0.0023 0.0011

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