GENERAL INFO

Title: 000241128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl2N3O
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: -1351.23208095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 1.5184 -0.0129 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3394 -77.1778 -76.2418 -11.5801 0.0396 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1351.23210930 Eh
Zero-point correction 0.081978 Eh
Thermal correction to Energy 0.091706 Eh
Thermal correction to Enthalpy 0.092651 Eh
Thermal correction to Gibbs Free Energy 0.045459 Eh
Sum of electronic and zero-point Energies -1351.150132 Eh
Sum of electronic and thermal Energies -1351.140403 Eh
Sum of electronic and thermal Enthalpies -1351.139459 Eh
Sum of electronic and thermal Free Energies -1351.186651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0378 1.2223 0.0135 2.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3479 -80.9861 -76.2426 11.7420 0.0491 0.0008

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