GENERAL INFO

Title: 000244332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N4O2
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: -1674.35395800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1359 -0.8489 1.4940 6.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6936 -115.9690 -129.7901 19.4318 5.3418 6.7807

JOB |

Energies

Energy Value Units
SCF Done: -1674.35392528 Eh
Zero-point correction 0.176498 Eh
Thermal correction to Energy 0.193049 Eh
Thermal correction to Enthalpy 0.193993 Eh
Thermal correction to Gibbs Free Energy 0.131160 Eh
Sum of electronic and zero-point Energies -1674.177427 Eh
Sum of electronic and thermal Energies -1674.160876 Eh
Sum of electronic and thermal Enthalpies -1674.159932 Eh
Sum of electronic and thermal Free Energies -1674.222765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3297 0.6495 -0.3399 6.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6646 -120.3123 -122.8677 -18.0554 -10.1806 9.4653

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