GENERAL INFO

Title: 000026103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 N 4 O 2
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: -1021.12865328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8517 -0.5015 -0.0002 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2836 -81.7941 -74.7709 -3.4873 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1021.12865395 Eh
Zero-point correction 0.092712 Eh
Thermal correction to Energy 0.101963 Eh
Thermal correction to Enthalpy 0.102908 Eh
Thermal correction to Gibbs Free Energy 0.057465 Eh
Sum of electronic and zero-point Energies -1021.035942 Eh
Sum of electronic and thermal Energies -1021.026691 Eh
Sum of electronic and thermal Enthalpies -1021.025746 Eh
Sum of electronic and thermal Free Energies -1021.071189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8352 0.5866 0.0002 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6497 -81.5734 -74.7709 3.3294 0.0007 -0.0006

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