GENERAL INFO

Title: 027G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492910
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H24N5O11P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2369.75117513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-41.1354 -8.1609 -0.0855 41.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3315 -224.1512 -224.0292 27.0007 16.5180 -1.9016

JOB |

Energies

Energy Value Units
SCF Done: -2369.75117513 Eh
Zero-point correction 0.441977 Eh
Thermal correction to Energy 0.476526 Eh
Thermal correction to Enthalpy 0.477470 Eh
Thermal correction to Gibbs Free Energy 0.370002 Eh
Sum of electronic and zero-point Energies -2369.309198 Eh
Sum of electronic and thermal Energies -2369.274649 Eh
Sum of electronic and thermal Enthalpies -2369.273705 Eh
Sum of electronic and thermal Free Energies -2369.381173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-41.1354 -8.1609 -0.0855 41.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3315 -224.1512 -224.0292 27.0007 16.5180 -1.9016

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