GENERAL INFO

Title: 000102671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 N 2 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: -467.546482531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3982 3.5461 2.9890 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5875 -64.8696 -67.8208 2.6137 0.9140 2.9917

JOB |

Energies

Energy Value Units
SCF Done: -467.546396859 Eh
Zero-point correction 0.124922 Eh
Thermal correction to Energy 0.134687 Eh
Thermal correction to Enthalpy 0.135631 Eh
Thermal correction to Gibbs Free Energy 0.089056 Eh
Sum of electronic and zero-point Energies -467.421475 Eh
Sum of electronic and thermal Energies -467.411710 Eh
Sum of electronic and thermal Enthalpies -467.410765 Eh
Sum of electronic and thermal Free Energies -467.457341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 -0.1935 4.6953 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7790 -71.7054 -61.9525 4.1004 0.7276 0.2806

Report data Creative Commons License
This HTML file Creative Commons License