GENERAL INFO

Title: 000252674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N5O2
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: -2041.25373026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 -9.5917 -0.0615 9.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9454 -189.2320 -173.8058 -14.3671 2.4570 -9.6919

JOB |

Energies

Energy Value Units
SCF Done: -2041.25368825 Eh
Zero-point correction 0.372415 Eh
Thermal correction to Energy 0.399223 Eh
Thermal correction to Enthalpy 0.400167 Eh
Thermal correction to Gibbs Free Energy 0.309903 Eh
Sum of electronic and zero-point Energies -2040.881273 Eh
Sum of electronic and thermal Energies -2040.854466 Eh
Sum of electronic and thermal Enthalpies -2040.853521 Eh
Sum of electronic and thermal Free Energies -2040.943785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 9.5073 1.1507 9.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5307 -193.9371 -171.9235 -19.5602 -5.0660 6.0953

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