GENERAL INFO

Title: 000264774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN5O2
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: -1542.58535139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6752 -3.0357 -2.0432 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6352 -163.4902 -157.7576 1.5866 19.3810 -3.7652

JOB |

Energies

Energy Value Units
SCF Done: -1542.58530542 Eh
Zero-point correction 0.355139 Eh
Thermal correction to Energy 0.378577 Eh
Thermal correction to Enthalpy 0.379521 Eh
Thermal correction to Gibbs Free Energy 0.298324 Eh
Sum of electronic and zero-point Energies -1542.230166 Eh
Sum of electronic and thermal Energies -1542.206729 Eh
Sum of electronic and thermal Enthalpies -1542.205784 Eh
Sum of electronic and thermal Free Energies -1542.286981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5866 -3.2537 -1.8562 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6787 -163.3094 -155.8652 3.1763 19.0407 -2.4923

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