GENERAL INFO

Title: /AB-DB Nucleosides - A-503083E 0 Nucleosides - A-503083E 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499954
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H24N4O13
Calculation type: Geometry optimization Minimum
Method(s): B3LYP NoSymm
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: -1935.47286426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2864 -7.4299 5.4500 11.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5313 -212.4154 -201.9999 -12.0808 13.3702 -7.7111

JOB |

Energies

Energy Value Units
SCF Done: -1935.47286426 Eh
Zero-point correction 0.462725 Eh
Thermal correction to Energy 0.498001 Eh
Thermal correction to Enthalpy 0.498945 Eh
Thermal correction to Gibbs Free Energy 0.392009 Eh
Sum of electronic and zero-point Energies -1935.010139 Eh
Sum of electronic and thermal Energies -1934.974864 Eh
Sum of electronic and thermal Enthalpies -1934.973919 Eh
Sum of electronic and thermal Free Energies -1935.080855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2864 -7.4299 5.4500 11.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5312 -212.4153 -201.9999 -12.0808 13.3702 -7.7111

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