GENERAL INFO

Title: 000248923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN3O5
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: -1017.04124092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0829 -2.8949 -5.3334 8.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9574 -133.9967 -135.4780 0.3315 -0.0904 -1.7001

JOB |

Energies

Energy Value Units
SCF Done: -1017.04123216 Eh
Zero-point correction 0.237957 Eh
Thermal correction to Energy 0.257774 Eh
Thermal correction to Enthalpy 0.258719 Eh
Thermal correction to Gibbs Free Energy 0.188607 Eh
Sum of electronic and zero-point Energies -1016.803275 Eh
Sum of electronic and thermal Energies -1016.783458 Eh
Sum of electronic and thermal Enthalpies -1016.782514 Eh
Sum of electronic and thermal Free Energies -1016.852625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1250 0.1990 -4.7986 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8695 -132.8519 -133.1478 -0.6688 -1.9925 0.1727

Report data Creative Commons License
This HTML file Creative Commons License