GENERAL INFO

Title: 511U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H22N3O12P2
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: -2258.11625815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6260 -22.1292 17.6549 34.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5417 -203.6598 -189.7392 38.9333 -10.4982 -34.3874

JOB |

Energies

Energy Value Units
SCF Done: -2258.11625815 Eh
Zero-point correction 0.404722 Eh
Thermal correction to Energy 0.435756 Eh
Thermal correction to Enthalpy 0.436700 Eh
Thermal correction to Gibbs Free Energy 0.336708 Eh
Sum of electronic and zero-point Energies -2257.711536 Eh
Sum of electronic and thermal Energies -2257.680502 Eh
Sum of electronic and thermal Enthalpies -2257.679558 Eh
Sum of electronic and thermal Free Energies -2257.779550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6260 -22.1292 17.6549 34.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5417 -203.6598 -189.7392 38.9333 -10.4982 -34.3874

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