GENERAL INFO

Title: 000275294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl2N3O2
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: -1426.24883011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.8411 0.0001 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3572 -82.3023 -78.9501 -1.1851 0.0003 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1426.24880984 Eh
Zero-point correction 0.083069 Eh
Thermal correction to Energy 0.093104 Eh
Thermal correction to Enthalpy 0.094049 Eh
Thermal correction to Gibbs Free Energy 0.046010 Eh
Sum of electronic and zero-point Energies -1426.165741 Eh
Sum of electronic and thermal Energies -1426.155705 Eh
Sum of electronic and thermal Enthalpies -1426.154761 Eh
Sum of electronic and thermal Free Energies -1426.202800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 1.7581 0.0001 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8475 -81.3261 -78.9502 0.1119 0.0014 0.0119

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