GENERAL INFO

Title: 000233580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN3O2
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: -559.590568556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4654 -4.2316 0.0021 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9534 -72.2880 -81.9672 -24.0228 0.0107 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -559.590565891 Eh
Zero-point correction 0.121205 Eh
Thermal correction to Energy 0.133208 Eh
Thermal correction to Enthalpy 0.134152 Eh
Thermal correction to Gibbs Free Energy 0.080394 Eh
Sum of electronic and zero-point Energies -559.469361 Eh
Sum of electronic and thermal Energies -559.457358 Eh
Sum of electronic and thermal Enthalpies -559.456413 Eh
Sum of electronic and thermal Free Energies -559.510172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2295 -4.3061 0.0002 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8434 -71.1355 -81.9671 -29.0646 0.0013 -0.0002

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