GENERAL INFO

Title: 000224972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20ClN5
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: -1240.10158219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -5.6699 -0.0006 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4727 -131.2428 -119.2318 0.0663 -2.6340 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1240.10155777 Eh
Zero-point correction 0.326882 Eh
Thermal correction to Energy 0.344243 Eh
Thermal correction to Enthalpy 0.345187 Eh
Thermal correction to Gibbs Free Energy 0.280330 Eh
Sum of electronic and zero-point Energies -1239.774676 Eh
Sum of electronic and thermal Energies -1239.757315 Eh
Sum of electronic and thermal Enthalpies -1239.756371 Eh
Sum of electronic and thermal Free Energies -1239.821228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -5.6699 0.0034 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2994 -129.4719 -119.4058 -0.0070 -1.8137 -0.0013

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