GENERAL INFO

Title: 64A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492862
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H19N5O11P2
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: -2328.82552378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0952 -4.6553 -0.2581 20.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7541 -285.3290 -217.9333 10.2536 -13.0106 -23.7802

JOB |

Energies

Energy Value Units
SCF Done: -2328.82552378 Eh
Zero-point correction 0.377891 Eh
Thermal correction to Energy 0.409164 Eh
Thermal correction to Enthalpy 0.410108 Eh
Thermal correction to Gibbs Free Energy 0.309366 Eh
Sum of electronic and zero-point Energies -2328.447633 Eh
Sum of electronic and thermal Energies -2328.416360 Eh
Sum of electronic and thermal Enthalpies -2328.415416 Eh
Sum of electronic and thermal Free Energies -2328.516158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0952 -4.6553 -0.2581 20.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7541 -285.3290 -217.9333 10.2536 -13.0105 -23.7802

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