GENERAL INFO

Title: 000097190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 4
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: -1487.09643127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8529 0.0779 -0.0149 5.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6806 -100.6547 -99.8884 0.1092 -0.0875 -3.8160

JOB |

Energies

Energy Value Units
SCF Done: -1487.09639458 Eh
Zero-point correction 0.180191 Eh
Thermal correction to Energy 0.195711 Eh
Thermal correction to Enthalpy 0.196655 Eh
Thermal correction to Gibbs Free Energy 0.133911 Eh
Sum of electronic and zero-point Energies -1486.916204 Eh
Sum of electronic and thermal Energies -1486.900684 Eh
Sum of electronic and thermal Enthalpies -1486.899740 Eh
Sum of electronic and thermal Free Energies -1486.962484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8540 0.0102 -0.0021 5.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3157 -101.4746 -99.0651 0.0111 -0.0090 -3.6430

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