GENERAL INFO

Title: 000261833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl2N2O3
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: -1448.65433448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 5.1369 -1.5349 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2749 -100.0587 -84.5629 0.4092 1.8942 7.7507

JOB |

Energies

Energy Value Units
SCF Done: -1448.65433515 Eh
Zero-point correction 0.117674 Eh
Thermal correction to Energy 0.130719 Eh
Thermal correction to Enthalpy 0.131664 Eh
Thermal correction to Gibbs Free Energy 0.074039 Eh
Sum of electronic and zero-point Energies -1448.536661 Eh
Sum of electronic and thermal Energies -1448.523616 Eh
Sum of electronic and thermal Enthalpies -1448.522672 Eh
Sum of electronic and thermal Free Energies -1448.580296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 5.3613 0.0190 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1801 -108.2704 -81.6743 -0.0249 1.6748 -0.0074

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