GENERAL INFO

Title: 000263485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N4O
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: -1676.43049988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 -0.5589 9.5165 9.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7698 -126.7468 -126.8420 2.0143 -34.4781 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -1676.43050371 Eh
Zero-point correction 0.202156 Eh
Thermal correction to Energy 0.219589 Eh
Thermal correction to Enthalpy 0.220533 Eh
Thermal correction to Gibbs Free Energy 0.152550 Eh
Sum of electronic and zero-point Energies -1676.228348 Eh
Sum of electronic and thermal Energies -1676.210915 Eh
Sum of electronic and thermal Enthalpies -1676.209971 Eh
Sum of electronic and thermal Free Energies -1676.277954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7638 0.1012 -9.5407 9.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4321 -126.7418 -129.8819 -0.3610 36.5147 0.0838

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