GENERAL INFO

Title: 000223370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrN2O4
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: -692.526955979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 -5.4343 0.0014 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6801 -89.8813 -87.0942 2.2469 0.0068 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -692.526932071 Eh
Zero-point correction 0.117779 Eh
Thermal correction to Energy 0.128859 Eh
Thermal correction to Enthalpy 0.129803 Eh
Thermal correction to Gibbs Free Energy 0.079460 Eh
Sum of electronic and zero-point Energies -692.409153 Eh
Sum of electronic and thermal Energies -692.398073 Eh
Sum of electronic and thermal Enthalpies -692.397129 Eh
Sum of electronic and thermal Free Energies -692.447472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5744 -5.5405 -0.0014 5.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9283 -93.2266 -87.0938 -0.1202 0.0082 0.0045

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