GENERAL INFO

Title: 0G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492906
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O11P2
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: -2290.72952069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7198 -6.8601 -3.3439 23.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0786 -266.5682 -177.0825 -31.0252 -52.9517 7.5356

JOB |

Energies

Energy Value Units
SCF Done: -2290.72952069 Eh
Zero-point correction 0.372258 Eh
Thermal correction to Energy 0.403346 Eh
Thermal correction to Enthalpy 0.404290 Eh
Thermal correction to Gibbs Free Energy 0.304841 Eh
Sum of electronic and zero-point Energies -2290.357262 Eh
Sum of electronic and thermal Energies -2290.326175 Eh
Sum of electronic and thermal Enthalpies -2290.325231 Eh
Sum of electronic and thermal Free Energies -2290.424680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7198 -6.8601 -3.3439 23.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.0786 -266.5682 -177.0825 -31.0252 -52.9517 7.5356

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