GENERAL INFO

Title: 000262404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168449
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: -771.029272626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2979 0.6037 -1.0541 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5179 -109.5539 -109.0433 4.3335 -6.1440 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -771.029274938 Eh
Zero-point correction 0.163974 Eh
Thermal correction to Energy 0.178159 Eh
Thermal correction to Enthalpy 0.179104 Eh
Thermal correction to Gibbs Free Energy 0.120461 Eh
Sum of electronic and zero-point Energies -770.865301 Eh
Sum of electronic and thermal Energies -770.851116 Eh
Sum of electronic and thermal Enthalpies -770.850171 Eh
Sum of electronic and thermal Free Energies -770.908814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9426 1.7272 -0.0021 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7379 -106.0613 -108.5398 4.5075 0.0204 0.0048

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