GENERAL INFO

Title: 510U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492967
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H20N3O12P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2218.83220744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.9954 -6.2107 -1.1208 31.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2502 -273.1477 -200.3892 11.1016 13.2808 -5.5150

JOB |

Energies

Energy Value Units
SCF Done: -2218.83220744 Eh
Zero-point correction 0.375536 Eh
Thermal correction to Energy 0.404865 Eh
Thermal correction to Enthalpy 0.405809 Eh
Thermal correction to Gibbs Free Energy 0.312456 Eh
Sum of electronic and zero-point Energies -2218.456672 Eh
Sum of electronic and thermal Energies -2218.427342 Eh
Sum of electronic and thermal Enthalpies -2218.426398 Eh
Sum of electronic and thermal Free Energies -2218.519751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.9954 -6.2107 -1.1208 31.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2502 -273.1477 -200.3892 11.1016 13.2808 -5.5150

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