GENERAL INFO

Title: 000262405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrN2O3
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: -771.025353230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9855 1.1204 0.5481 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1155 -111.0157 -109.1263 4.1564 2.4935 -1.2290

JOB |

Energies

Energy Value Units
SCF Done: -771.025393125 Eh
Zero-point correction 0.163906 Eh
Thermal correction to Energy 0.178097 Eh
Thermal correction to Enthalpy 0.179041 Eh
Thermal correction to Gibbs Free Energy 0.120193 Eh
Sum of electronic and zero-point Energies -770.861487 Eh
Sum of electronic and thermal Energies -770.847296 Eh
Sum of electronic and thermal Enthalpies -770.846352 Eh
Sum of electronic and thermal Free Energies -770.905200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3566 2.4843 0.0046 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0813 -105.3527 -108.5203 -7.3519 0.0487 0.0947

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