GENERAL INFO

Title: 00A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H24N5O17P3
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -3239.03181882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.1435 29.9596 -0.3889 61.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.2310 -408.3725 -305.4894 -11.2265 -62.3266 11.7394

JOB |

Energies

Energy Value Units
SCF Done: -3239.03181882 Eh
Zero-point correction 0.483460 Eh
Thermal correction to Energy 0.524819 Eh
Thermal correction to Enthalpy 0.525763 Eh
Thermal correction to Gibbs Free Energy 0.403759 Eh
Sum of electronic and zero-point Energies -3238.548359 Eh
Sum of electronic and thermal Energies -3238.507000 Eh
Sum of electronic and thermal Enthalpies -3238.506056 Eh
Sum of electronic and thermal Free Energies -3238.628060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.1435 29.9596 -0.3889 61.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.2310 -408.3725 -305.4894 -11.2265 -62.3266 11.7394

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