GENERAL INFO

Title: 520U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H17N2O15P2
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2426.30732324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 -6.0729 5.8278 8.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.7453 -311.6934 -269.5363 4.6960 -37.5627 14.3144

JOB |

Energies

Energy Value Units
SCF Done: -2426.30732324 Eh
Zero-point correction 0.349244 Eh
Thermal correction to Energy 0.381397 Eh
Thermal correction to Enthalpy 0.382342 Eh
Thermal correction to Gibbs Free Energy 0.279927 Eh
Sum of electronic and zero-point Energies -2425.958079 Eh
Sum of electronic and thermal Energies -2425.925926 Eh
Sum of electronic and thermal Enthalpies -2425.924982 Eh
Sum of electronic and thermal Free Energies -2426.027396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 -6.0729 5.8278 8.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.7453 -311.6934 -269.5363 4.6960 -37.5627 14.3144

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