GENERAL INFO

Title: 000237964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrN2O2
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: -467.534856497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9475 3.4271 -2.8213 4.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2240 -66.8750 -66.4486 4.4261 -1.8424 -2.3185

JOB |

Energies

Energy Value Units
SCF Done: -467.534802726 Eh
Zero-point correction 0.125094 Eh
Thermal correction to Energy 0.134898 Eh
Thermal correction to Enthalpy 0.135842 Eh
Thermal correction to Gibbs Free Energy 0.088421 Eh
Sum of electronic and zero-point Energies -467.409709 Eh
Sum of electronic and thermal Energies -467.399905 Eh
Sum of electronic and thermal Enthalpies -467.398961 Eh
Sum of electronic and thermal Free Energies -467.446381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9215 -3.1366 3.5795 4.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7639 -69.7783 -64.9554 0.9726 5.8994 -2.7545

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