GENERAL INFO

Title: 000080577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 1 N 4 O 1
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: -462.486100078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9240 10.4388 0.0010 11.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5781 -64.8115 -70.7904 1.0256 0.0005 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -462.486097848 Eh
Zero-point correction 0.101225 Eh
Thermal correction to Energy 0.110935 Eh
Thermal correction to Enthalpy 0.111880 Eh
Thermal correction to Gibbs Free Energy 0.065462 Eh
Sum of electronic and zero-point Energies -462.384873 Eh
Sum of electronic and thermal Energies -462.375162 Eh
Sum of electronic and thermal Enthalpies -462.374218 Eh
Sum of electronic and thermal Free Energies -462.420636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3853 10.2083 -0.0010 11.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1880 -65.9825 -70.7905 6.1555 0.0001 -0.0021

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