GENERAL INFO

Title: 9A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492858
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H16N4O11P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2196.09536746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6162 5.7504 2.4313 16.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5492 -269.1432 -196.0884 31.9137 26.8663 26.0423

JOB |

Energies

Energy Value Units
SCF Done: -2196.09536746 Eh
Zero-point correction 0.327390 Eh
Thermal correction to Energy 0.355337 Eh
Thermal correction to Enthalpy 0.356281 Eh
Thermal correction to Gibbs Free Energy 0.261993 Eh
Sum of electronic and zero-point Energies -2195.767977 Eh
Sum of electronic and thermal Energies -2195.740031 Eh
Sum of electronic and thermal Enthalpies -2195.739087 Eh
Sum of electronic and thermal Free Energies -2195.833374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6162 5.7504 2.4313 16.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5492 -269.1432 -196.0884 31.9137 26.8663 26.0423

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