GENERAL INFO

Title: 000248091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150785
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: -1484.74526746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3423 -2.0003 -0.0015 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1890 -93.4842 -102.4372 1.4611 0.0093 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1484.74525846 Eh
Zero-point correction 0.139404 Eh
Thermal correction to Energy 0.152194 Eh
Thermal correction to Enthalpy 0.153138 Eh
Thermal correction to Gibbs Free Energy 0.097452 Eh
Sum of electronic and zero-point Energies -1484.605854 Eh
Sum of electronic and thermal Energies -1484.593065 Eh
Sum of electronic and thermal Enthalpies -1484.592120 Eh
Sum of electronic and thermal Free Energies -1484.647807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3679 -1.9827 0.0015 2.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6051 -92.8330 -102.4371 -2.0462 0.0099 -0.0001

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