GENERAL INFO

Title: 000280681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2BrClN2O2
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: -924.370271704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 0.4320 0.0000 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5362 -84.0930 -77.3284 -3.3541 -0.0120 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -924.370277471 Eh
Zero-point correction 0.067473 Eh
Thermal correction to Energy 0.076386 Eh
Thermal correction to Enthalpy 0.077330 Eh
Thermal correction to Gibbs Free Energy 0.031274 Eh
Sum of electronic and zero-point Energies -924.302804 Eh
Sum of electronic and thermal Energies -924.293892 Eh
Sum of electronic and thermal Enthalpies -924.292948 Eh
Sum of electronic and thermal Free Energies -924.339004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6641 -1.9121 -0.0002 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0085 -87.6648 -77.3282 1.2604 0.0174 0.0061

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