GENERAL INFO

Title: 000290408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3BrN2O3
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: -540.274725766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0683 0.5013 -0.2040 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5322 -87.2174 -70.6879 4.0887 0.0063 -0.1381

JOB |

Energies

Energy Value Units
SCF Done: -540.274720914 Eh
Zero-point correction 0.083340 Eh
Thermal correction to Energy 0.093011 Eh
Thermal correction to Enthalpy 0.093956 Eh
Thermal correction to Gibbs Free Energy 0.046833 Eh
Sum of electronic and zero-point Energies -540.191381 Eh
Sum of electronic and thermal Energies -540.181710 Eh
Sum of electronic and thermal Enthalpies -540.180765 Eh
Sum of electronic and thermal Free Energies -540.227887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5445 1.4783 0.0049 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7591 -81.2005 -70.7085 6.8699 -0.0160 0.0196

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