GENERAL INFO

Title: 502U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492964
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H17N2O15P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2426.27988113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0155 -7.4282 9.2588 16.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.9331 -313.9595 -274.3543 25.1835 -86.4676 4.6138

JOB |

Energies

Energy Value Units
SCF Done: -2426.27988113 Eh
Zero-point correction 0.349252 Eh
Thermal correction to Energy 0.381284 Eh
Thermal correction to Enthalpy 0.382228 Eh
Thermal correction to Gibbs Free Energy 0.279603 Eh
Sum of electronic and zero-point Energies -2425.930629 Eh
Sum of electronic and thermal Energies -2425.898597 Eh
Sum of electronic and thermal Enthalpies -2425.897653 Eh
Sum of electronic and thermal Free Energies -2426.000278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0155 -7.4282 9.2588 16.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.9331 -313.9595 -274.3543 25.1835 -86.4676 4.6138

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