GENERAL INFO

Title: 65A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492875
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H19N6O13P2
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -2572.25334100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8538 -3.8034 -7.7779 14.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-819.1584 -324.3326 -256.0908 -37.7771 -31.7789 10.9050

JOB |

Energies

Energy Value Units
SCF Done: -2572.25334100 Eh
Zero-point correction 0.397714 Eh
Thermal correction to Energy 0.432751 Eh
Thermal correction to Enthalpy 0.433695 Eh
Thermal correction to Gibbs Free Energy 0.322467 Eh
Sum of electronic and zero-point Energies -2571.855627 Eh
Sum of electronic and thermal Energies -2571.820590 Eh
Sum of electronic and thermal Enthalpies -2571.819646 Eh
Sum of electronic and thermal Free Energies -2571.930874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8538 -3.8034 -7.7779 14.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-819.1583 -324.3326 -256.0908 -37.7771 -31.7789 10.9050

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