GENERAL INFO

Title: 000251705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154807
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: -521.630398589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7807 -5.4802 0.0018 6.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7678 -70.8832 -74.6380 -16.8763 0.0021 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -521.630401138 Eh
Zero-point correction 0.118345 Eh
Thermal correction to Energy 0.129386 Eh
Thermal correction to Enthalpy 0.130330 Eh
Thermal correction to Gibbs Free Energy 0.080714 Eh
Sum of electronic and zero-point Energies -521.512056 Eh
Sum of electronic and thermal Energies -521.501015 Eh
Sum of electronic and thermal Enthalpies -521.500071 Eh
Sum of electronic and thermal Free Energies -521.549687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4672 5.9673 -0.0008 6.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5040 -62.1798 -74.6385 10.6778 0.0018 0.0035

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