GENERAL INFO

Title: 68A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492857
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N5O11P2
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: -2290.71960438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2674 -3.3831 -4.8160 24.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1584 -286.1187 -223.9212 -6.5412 2.3121 -9.1256

JOB |

Energies

Energy Value Units
SCF Done: -2290.71960438 Eh
Zero-point correction 0.373691 Eh
Thermal correction to Energy 0.404504 Eh
Thermal correction to Enthalpy 0.405448 Eh
Thermal correction to Gibbs Free Energy 0.305747 Eh
Sum of electronic and zero-point Energies -2290.345914 Eh
Sum of electronic and thermal Energies -2290.315100 Eh
Sum of electronic and thermal Enthalpies -2290.314156 Eh
Sum of electronic and thermal Free Energies -2290.413857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2674 -3.3831 -4.8160 24.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1584 -286.1187 -223.9212 -6.5412 2.3122 -9.1256

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