GENERAL INFO

Title: 000222262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN5O
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: -1467.42830002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9667 1.9579 -2.5514 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2121 -152.9774 -137.0643 -3.6627 -6.3935 -4.7121

JOB |

Energies

Energy Value Units
SCF Done: -1467.42829001 Eh
Zero-point correction 0.349214 Eh
Thermal correction to Energy 0.372190 Eh
Thermal correction to Enthalpy 0.373134 Eh
Thermal correction to Gibbs Free Energy 0.292723 Eh
Sum of electronic and zero-point Energies -1467.079076 Eh
Sum of electronic and thermal Energies -1467.056100 Eh
Sum of electronic and thermal Enthalpies -1467.055156 Eh
Sum of electronic and thermal Free Energies -1467.135567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0219 -3.1932 -0.1921 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3316 -139.2531 -151.4964 1.0881 6.5648 7.1000

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