GENERAL INFO

Title: 000228162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N6O3
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: -2167.95476873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9888 6.9573 -0.9808 7.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1052 -202.2202 -184.2363 -9.9928 10.0829 2.8680

JOB |

Energies

Energy Value Units
SCF Done: -2167.95470878 Eh
Zero-point correction 0.321421 Eh
Thermal correction to Energy 0.348691 Eh
Thermal correction to Enthalpy 0.349635 Eh
Thermal correction to Gibbs Free Energy 0.256804 Eh
Sum of electronic and zero-point Energies -2167.633288 Eh
Sum of electronic and thermal Energies -2167.606018 Eh
Sum of electronic and thermal Enthalpies -2167.605074 Eh
Sum of electronic and thermal Free Energies -2167.697904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0883 2.7676 3.6837 7.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4389 -181.1075 -186.3940 -9.5898 7.9961 14.5774

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