GENERAL INFO

Title: 000251947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN5O4
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: -1691.51441942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6528 -2.8711 -0.5595 12.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6543 -174.5016 -166.1653 -24.1465 -1.9875 -1.2000

JOB |

Energies

Energy Value Units
SCF Done: -1691.51442077 Eh
Zero-point correction 0.337547 Eh
Thermal correction to Energy 0.362988 Eh
Thermal correction to Enthalpy 0.363932 Eh
Thermal correction to Gibbs Free Energy 0.277945 Eh
Sum of electronic and zero-point Energies -1691.176874 Eh
Sum of electronic and thermal Energies -1691.151433 Eh
Sum of electronic and thermal Enthalpies -1691.150488 Eh
Sum of electronic and thermal Free Energies -1691.236476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5941 3.1017 -0.6463 12.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6484 -173.3371 -166.0288 -22.7374 0.9715 0.5029

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