GENERAL INFO

Title: 000252262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl2N4O
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: -1406.40441145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5117 -0.0081 -2.9919 3.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9171 -88.5482 -80.1439 0.0278 7.6205 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1406.40439490 Eh
Zero-point correction 0.094283 Eh
Thermal correction to Energy 0.104363 Eh
Thermal correction to Enthalpy 0.105307 Eh
Thermal correction to Gibbs Free Energy 0.057265 Eh
Sum of electronic and zero-point Energies -1406.310112 Eh
Sum of electronic and thermal Energies -1406.300032 Eh
Sum of electronic and thermal Enthalpies -1406.299088 Eh
Sum of electronic and thermal Free Energies -1406.347130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3663 0.0179 3.0610 3.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0053 -88.5466 -81.3330 -0.0688 7.8675 -0.1704

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