GENERAL INFO

Title: 000255439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrN3O2
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: -521.628900436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2262 -2.3525 0.3793 7.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8204 -87.6826 -74.5940 1.0812 -0.6544 0.6670

JOB |

Energies

Energy Value Units
SCF Done: -521.628901256 Eh
Zero-point correction 0.119055 Eh
Thermal correction to Energy 0.129821 Eh
Thermal correction to Enthalpy 0.130765 Eh
Thermal correction to Gibbs Free Energy 0.081540 Eh
Sum of electronic and zero-point Energies -521.509846 Eh
Sum of electronic and thermal Energies -521.499080 Eh
Sum of electronic and thermal Enthalpies -521.498136 Eh
Sum of electronic and thermal Free Energies -521.547361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 7.6076 0.0004 7.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8950 -64.1443 -74.5863 0.5437 -0.0062 0.0076

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