GENERAL INFO

Title: 227G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492905
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: -2369.76014641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0218 6.1980 0.5790 37.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7059 -255.3321 -225.0938 20.4580 0.5183 -22.6364

JOB |

Energies

Energy Value Units
SCF Done: -2369.76014641 Eh
Zero-point correction 0.442444 Eh
Thermal correction to Energy 0.476547 Eh
Thermal correction to Enthalpy 0.477491 Eh
Thermal correction to Gibbs Free Energy 0.371559 Eh
Sum of electronic and zero-point Energies -2369.317703 Eh
Sum of electronic and thermal Energies -2369.283600 Eh
Sum of electronic and thermal Enthalpies -2369.282655 Eh
Sum of electronic and thermal Free Energies -2369.388587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0218 6.1980 0.5790 37.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7059 -255.3321 -225.0938 20.4580 0.5183 -22.6364

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