GENERAL INFO

Title: /AB-DB Nucleosides - Capuramycin 0 Nucleosides - Capuramycin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500704
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H31N5O12
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: -2071.66516177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1725 5.1076 1.5238 10.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9371 -235.9874 -231.3824 -12.0038 1.5470 5.0542

JOB |

Energies

Energy Value Units
SCF Done: -2071.66516177 Eh
Zero-point correction 0.570114 Eh
Thermal correction to Energy 0.608490 Eh
Thermal correction to Enthalpy 0.609434 Eh
Thermal correction to Gibbs Free Energy 0.494733 Eh
Sum of electronic and zero-point Energies -2071.095048 Eh
Sum of electronic and thermal Energies -2071.056672 Eh
Sum of electronic and thermal Enthalpies -2071.055728 Eh
Sum of electronic and thermal Free Energies -2071.170429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1725 5.1076 1.5238 10.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9372 -235.9874 -231.3824 -12.0038 1.5470 5.0542

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