GENERAL INFO

Title: 52U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492953
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H17N2O14P2
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: -2351.09877574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0989 -9.8539 -1.1846 14.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.1041 -289.4404 -246.8714 -20.6705 -14.3906 6.4323

JOB |

Energies

Energy Value Units
SCF Done: -2351.09877574 Eh
Zero-point correction 0.345245 Eh
Thermal correction to Energy 0.375979 Eh
Thermal correction to Enthalpy 0.376923 Eh
Thermal correction to Gibbs Free Energy 0.278523 Eh
Sum of electronic and zero-point Energies -2350.753530 Eh
Sum of electronic and thermal Energies -2350.722797 Eh
Sum of electronic and thermal Enthalpies -2350.721853 Eh
Sum of electronic and thermal Free Energies -2350.820253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0989 -9.8540 -1.1846 14.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.1041 -289.4404 -246.8714 -20.6705 -14.3906 6.4323

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