GENERAL INFO

Title: 000083192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 2 N 3 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: -1426.25369526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9031 0.0469 -0.0053 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1894 -85.3508 -83.7491 0.2679 0.0830 -0.3050

JOB |

Energies

Energy Value Units
SCF Done: -1426.25368451 Eh
Zero-point correction 0.082601 Eh
Thermal correction to Energy 0.094181 Eh
Thermal correction to Enthalpy 0.095126 Eh
Thermal correction to Gibbs Free Energy 0.042187 Eh
Sum of electronic and zero-point Energies -1426.171084 Eh
Sum of electronic and thermal Energies -1426.159503 Eh
Sum of electronic and thermal Enthalpies -1426.158559 Eh
Sum of electronic and thermal Free Energies -1426.211497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9032 0.0323 -0.0062 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1403 -85.4073 -83.6934 -0.2689 0.0184 -0.0377

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