GENERAL INFO

Title: 000240820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148370
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: -559.648930549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4093 -5.6495 -1.3602 6.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4787 -79.3685 -77.1855 -21.6141 -8.3088 1.9402

JOB |

Energies

Energy Value Units
SCF Done: -559.648912361 Eh
Zero-point correction 0.122208 Eh
Thermal correction to Energy 0.133830 Eh
Thermal correction to Enthalpy 0.134774 Eh
Thermal correction to Gibbs Free Energy 0.083484 Eh
Sum of electronic and zero-point Energies -559.526705 Eh
Sum of electronic and thermal Energies -559.515082 Eh
Sum of electronic and thermal Enthalpies -559.514138 Eh
Sum of electronic and thermal Free Energies -559.565428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8101 5.6283 -0.0069 6.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7010 -99.9417 -78.9084 1.9232 0.0036 0.0002

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