GENERAL INFO

Title: 000122778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 5 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: -861.708615856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7687 9.5101 -0.8361 10.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5637 -110.7835 -121.5941 28.9511 -6.1663 1.8179

JOB |

Energies

Energy Value Units
SCF Done: -861.708560278 Eh
Zero-point correction 0.209686 Eh
Thermal correction to Energy 0.226486 Eh
Thermal correction to Enthalpy 0.227430 Eh
Thermal correction to Gibbs Free Energy 0.163346 Eh
Sum of electronic and zero-point Energies -861.498875 Eh
Sum of electronic and thermal Energies -861.482074 Eh
Sum of electronic and thermal Enthalpies -861.481130 Eh
Sum of electronic and thermal Free Energies -861.545214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3688 6.5517 -0.9563 10.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8425 -128.4865 -121.6211 25.2947 -5.4947 4.1476

Report data Creative Commons License
This HTML file Creative Commons License