GENERAL INFO

Title: 7G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492903
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H20N5O11P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2291.19030584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.7165 -10.8585 0.1670 35.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6598 -226.0251 -209.1390 -22.3700 7.3202 29.7509

JOB |

Energies

Energy Value Units
SCF Done: -2291.19030584 Eh
Zero-point correction 0.385067 Eh
Thermal correction to Energy 0.416333 Eh
Thermal correction to Enthalpy 0.417277 Eh
Thermal correction to Gibbs Free Energy 0.318725 Eh
Sum of electronic and zero-point Energies -2290.805239 Eh
Sum of electronic and thermal Energies -2290.773973 Eh
Sum of electronic and thermal Enthalpies -2290.773029 Eh
Sum of electronic and thermal Free Energies -2290.871581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.7165 -10.8585 0.1670 35.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6598 -226.0251 -209.1390 -22.3700 7.3202 29.7509

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