GENERAL INFO

Title: 0A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492851
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O10P2
Calculation type: Geometry optimization Minimum
Method(s): M062X
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: -2215.50150362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.8602 -4.1596 6.3290 24.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3610 -258.5892 -197.8010 14.0812 16.5027 8.1579

JOB |

Energies

Energy Value Units
SCF Done: -2215.50150362 Eh
Zero-point correction 0.367615 Eh
Thermal correction to Energy 0.397855 Eh
Thermal correction to Enthalpy 0.398799 Eh
Thermal correction to Gibbs Free Energy 0.299254 Eh
Sum of electronic and zero-point Energies -2215.133889 Eh
Sum of electronic and thermal Energies -2215.103649 Eh
Sum of electronic and thermal Enthalpies -2215.102704 Eh
Sum of electronic and thermal Free Energies -2215.202249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.8602 -4.1596 6.3290 24.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3610 -258.5892 -197.8010 14.0812 16.5027 8.1579

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