GENERAL INFO

Title: 000259184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN4O7
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: -1861.58216444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2919 -4.1836 -0.8725 4.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3732 -181.4180 -186.5795 -9.0290 5.0790 -7.0376

JOB |

Energies

Energy Value Units
SCF Done: -1861.58216764 Eh
Zero-point correction 0.330454 Eh
Thermal correction to Energy 0.358158 Eh
Thermal correction to Enthalpy 0.359102 Eh
Thermal correction to Gibbs Free Energy 0.267977 Eh
Sum of electronic and zero-point Energies -1861.251713 Eh
Sum of electronic and thermal Energies -1861.224010 Eh
Sum of electronic and thermal Enthalpies -1861.223065 Eh
Sum of electronic and thermal Free Energies -1861.314190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1136 4.2813 -0.0230 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7477 -182.5989 -184.3452 5.1017 -7.5559 -7.4912

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