GENERAL INFO

Title: 000030626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 N 3 O 2
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: -521.486782810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6234 2.7594 -0.0006 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9170 -74.2697 -71.5821 -10.6062 0.0010 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -521.486748441 Eh
Zero-point correction 0.115666 Eh
Thermal correction to Energy 0.126665 Eh
Thermal correction to Enthalpy 0.127609 Eh
Thermal correction to Gibbs Free Energy 0.077246 Eh
Sum of electronic and zero-point Energies -521.371082 Eh
Sum of electronic and thermal Energies -521.360083 Eh
Sum of electronic and thermal Enthalpies -521.359139 Eh
Sum of electronic and thermal Free Energies -521.409502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4821 -3.0316 0.0006 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0647 -86.2284 -71.5817 -4.2300 0.0022 0.0002

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