GENERAL INFO

Title: /AB-DB Nucleosides - A-500359A 0 Nucleosides - A-500359A 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500165
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C24H33N5O12
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2110.98730320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4110 -4.7894 -1.0025 13.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9693 -250.5936 -240.1808 27.6074 -1.5522 9.0626

JOB |

Energies

Energy Value Units
SCF Done: -2110.98730320 Eh
Zero-point correction 0.598238 Eh
Thermal correction to Energy 0.637881 Eh
Thermal correction to Enthalpy 0.638825 Eh
Thermal correction to Gibbs Free Energy 0.522259 Eh
Sum of electronic and zero-point Energies -2110.389065 Eh
Sum of electronic and thermal Energies -2110.349422 Eh
Sum of electronic and thermal Enthalpies -2110.348478 Eh
Sum of electronic and thermal Free Energies -2110.465044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4110 -4.7894 -1.0025 13.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9694 -250.5936 -240.1808 27.6074 -1.5523 9.0626

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