GENERAL INFO

Title: 51C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492892
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H19N3O12P2
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: -2218.36620829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6275 8.3198 15.1396 23.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9610 -264.3124 -219.9035 85.4238 2.8653 28.8998

JOB |

Energies

Energy Value Units
SCF Done: -2218.36620829 Eh
Zero-point correction 0.359542 Eh
Thermal correction to Energy 0.389574 Eh
Thermal correction to Enthalpy 0.390519 Eh
Thermal correction to Gibbs Free Energy 0.293831 Eh
Sum of electronic and zero-point Energies -2218.006667 Eh
Sum of electronic and thermal Energies -2217.976634 Eh
Sum of electronic and thermal Enthalpies -2217.975690 Eh
Sum of electronic and thermal Free Energies -2218.072377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6275 8.3198 15.1396 23.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9610 -264.3124 -219.9035 85.4238 2.8653 28.8998

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