GENERAL INFO

Title: 53U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N3O13P2
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2331.70138225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9622 -10.2146 -5.7292 18.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8637 -296.8506 -210.9600 -9.4659 41.0346 -1.1416

JOB |

Energies

Energy Value Units
SCF Done: -2331.70138225 Eh
Zero-point correction 0.370785 Eh
Thermal correction to Energy 0.401594 Eh
Thermal correction to Enthalpy 0.402538 Eh
Thermal correction to Gibbs Free Energy 0.306362 Eh
Sum of electronic and zero-point Energies -2331.330597 Eh
Sum of electronic and thermal Energies -2331.299789 Eh
Sum of electronic and thermal Enthalpies -2331.298844 Eh
Sum of electronic and thermal Free Energies -2331.395021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9622 -10.2146 -5.7292 18.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8637 -296.8506 -210.9600 -9.4659 41.0346 -1.1416

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