GENERAL INFO

Title: 000264771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN5O2
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: -1464.04972132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3111 -3.1776 0.8359 8.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5631 -135.5649 -137.0986 22.5922 -4.6796 5.7483

JOB |

Energies

Energy Value Units
SCF Done: -1464.04973415 Eh
Zero-point correction 0.297803 Eh
Thermal correction to Energy 0.318852 Eh
Thermal correction to Enthalpy 0.319796 Eh
Thermal correction to Gibbs Free Energy 0.245583 Eh
Sum of electronic and zero-point Energies -1463.751932 Eh
Sum of electronic and thermal Energies -1463.730882 Eh
Sum of electronic and thermal Enthalpies -1463.729938 Eh
Sum of electronic and thermal Free Energies -1463.804152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2595 -3.3085 -0.7757 8.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8351 -134.9262 -137.1828 -22.0849 -5.2868 -5.8637

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