GENERAL INFO

Title: 000253940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrN2O2
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: -466.329511307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3837 3.7318 -0.0241 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1736 -58.7805 -67.2756 8.6126 -0.3146 -0.0507

JOB |

Energies

Energy Value Units
SCF Done: -466.329540316 Eh
Zero-point correction 0.101705 Eh
Thermal correction to Energy 0.110349 Eh
Thermal correction to Enthalpy 0.111293 Eh
Thermal correction to Gibbs Free Energy 0.066674 Eh
Sum of electronic and zero-point Energies -466.227835 Eh
Sum of electronic and thermal Energies -466.219191 Eh
Sum of electronic and thermal Enthalpies -466.218247 Eh
Sum of electronic and thermal Free Energies -466.262866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -3.7516 -0.0224 3.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2655 -60.5595 -67.2716 -7.0863 0.0923 -0.0985

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