GENERAL INFO

Title: 000247623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2N4O2
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: -1598.24629789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6416 1.1784 -1.6289 2.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2369 -110.6330 -105.4493 -1.4176 5.4001 1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1598.24633123 Eh
Zero-point correction 0.165291 Eh
Thermal correction to Energy 0.180674 Eh
Thermal correction to Enthalpy 0.181619 Eh
Thermal correction to Gibbs Free Energy 0.121368 Eh
Sum of electronic and zero-point Energies -1598.081040 Eh
Sum of electronic and thermal Energies -1598.065657 Eh
Sum of electronic and thermal Enthalpies -1598.064713 Eh
Sum of electronic and thermal Free Energies -1598.124963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 1.2648 -1.5726 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0676 -110.8711 -104.7619 -1.2479 4.3652 1.5528

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