GENERAL INFO

Title: 2G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492901
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: -2290.74124875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1421 -0.1388 8.3915 19.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1181 -284.2496 -213.4777 -21.7427 -56.0597 -13.0765

JOB |

Energies

Energy Value Units
SCF Done: -2290.74124875 Eh
Zero-point correction 0.372806 Eh
Thermal correction to Energy 0.403873 Eh
Thermal correction to Enthalpy 0.404817 Eh
Thermal correction to Gibbs Free Energy 0.304559 Eh
Sum of electronic and zero-point Energies -2290.368443 Eh
Sum of electronic and thermal Energies -2290.337376 Eh
Sum of electronic and thermal Enthalpies -2290.336431 Eh
Sum of electronic and thermal Free Energies -2290.436690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1421 -0.1388 8.3915 19.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1181 -284.2496 -213.4777 -21.7427 -56.0597 -13.0765

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