GENERAL INFO

Title: 000268860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4O7
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: -1823.78436755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6654 -0.5824 -5.2379 9.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5768 -162.2810 -170.3060 -0.6790 -9.4361 3.5533

JOB |

Energies

Energy Value Units
SCF Done: -1823.78435459 Eh
Zero-point correction 0.327083 Eh
Thermal correction to Energy 0.354603 Eh
Thermal correction to Enthalpy 0.355547 Eh
Thermal correction to Gibbs Free Energy 0.264644 Eh
Sum of electronic and zero-point Energies -1823.457272 Eh
Sum of electronic and thermal Energies -1823.429752 Eh
Sum of electronic and thermal Enthalpies -1823.428808 Eh
Sum of electronic and thermal Free Energies -1823.519711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7801 2.1732 -2.1709 9.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8123 -159.8578 -166.8709 -2.4427 3.0723 -0.7123

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