GENERAL INFO

Title: 51U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N3O14P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2446.18950456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1846 -17.9172 -3.6096 22.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9681 -321.3492 -283.5612 -41.6402 -49.5636 -10.2272

JOB |

Energies

Energy Value Units
SCF Done: -2446.18950456 Eh
Zero-point correction 0.405914 Eh
Thermal correction to Energy 0.439749 Eh
Thermal correction to Enthalpy 0.440694 Eh
Thermal correction to Gibbs Free Energy 0.332606 Eh
Sum of electronic and zero-point Energies -2445.783590 Eh
Sum of electronic and thermal Energies -2445.749755 Eh
Sum of electronic and thermal Enthalpies -2445.748811 Eh
Sum of electronic and thermal Free Energies -2445.856899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1846 -17.9172 -3.6096 22.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9681 -321.3492 -283.5612 -41.6402 -49.5636 -10.2272

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