GENERAL INFO

Title: 000248092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N4
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: -1484.69333306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5722 -0.4391 -0.0121 5.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1397 -92.0901 -102.4992 0.3706 0.0360 0.0816

JOB |

Energies

Energy Value Units
SCF Done: -1484.69332146 Eh
Zero-point correction 0.137331 Eh
Thermal correction to Energy 0.150259 Eh
Thermal correction to Enthalpy 0.151204 Eh
Thermal correction to Gibbs Free Energy 0.095348 Eh
Sum of electronic and zero-point Energies -1484.555991 Eh
Sum of electronic and thermal Energies -1484.543062 Eh
Sum of electronic and thermal Enthalpies -1484.542118 Eh
Sum of electronic and thermal Free Energies -1484.597974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5785 -0.3492 0.0022 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9499 -91.9789 -102.4996 1.1268 -0.0203 0.0279

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