GENERAL INFO

Title: 62A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492876
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H23N6O14P2
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -2726.05387858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8535 -0.7707 -14.0138 14.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-819.7083 -339.2797 -292.2196 -13.3835 -76.7671 14.5903

JOB |

Energies

Energy Value Units
SCF Done: -2726.05387858 Eh
Zero-point correction 0.459645 Eh
Thermal correction to Energy 0.498191 Eh
Thermal correction to Enthalpy 0.499135 Eh
Thermal correction to Gibbs Free Energy 0.380394 Eh
Sum of electronic and zero-point Energies -2725.594234 Eh
Sum of electronic and thermal Energies -2725.555687 Eh
Sum of electronic and thermal Enthalpies -2725.554743 Eh
Sum of electronic and thermal Free Energies -2725.673485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8535 -0.7707 -14.0138 14.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-819.7083 -339.2797 -292.2196 -13.3835 -76.7671 14.5903

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