GENERAL INFO

Title: 2165A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492870
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H23N6O15P2
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: -2801.25475692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 0.3692 -17.0937 17.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-803.5123 -340.0281 -296.3067 -3.4927 -97.4018 15.3663

JOB |

Energies

Energy Value Units
SCF Done: -2801.25475692 Eh
Zero-point correction 0.464376 Eh
Thermal correction to Energy 0.504316 Eh
Thermal correction to Enthalpy 0.505260 Eh
Thermal correction to Gibbs Free Energy 0.383671 Eh
Sum of electronic and zero-point Energies -2800.790381 Eh
Sum of electronic and thermal Energies -2800.750441 Eh
Sum of electronic and thermal Enthalpies -2800.749497 Eh
Sum of electronic and thermal Free Energies -2800.871086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3106 0.3692 -17.0937 17.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-803.5122 -340.0281 -296.3067 -3.4927 -97.4018 15.3663

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