GENERAL INFO

Title: 000025198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 N 4 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: -574.528085544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2052 -0.5169 0.0000 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5528 -84.3270 -77.5220 -3.2334 0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -574.528079383 Eh
Zero-point correction 0.092132 Eh
Thermal correction to Energy 0.101628 Eh
Thermal correction to Enthalpy 0.102572 Eh
Thermal correction to Gibbs Free Energy 0.055806 Eh
Sum of electronic and zero-point Energies -574.435948 Eh
Sum of electronic and thermal Energies -574.426452 Eh
Sum of electronic and thermal Enthalpies -574.425507 Eh
Sum of electronic and thermal Free Energies -574.472273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1818 0.6445 0.0000 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2783 -84.0331 -77.5220 2.8301 -0.0007 -0.0001

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