GENERAL INFO

Title: /AB-DB Nucleosides - Puromycin +1 Nucleosides - Puromycin +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499856
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H30N7O5
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1615.71212752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8042 9.2974 1.3713 21.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9741 -140.5060 -209.2677 -77.5203 -8.1162 3.8009

JOB |

Energies

Energy Value Units
SCF Done: -1615.71212752 Eh
Zero-point correction 0.533280 Eh
Thermal correction to Energy 0.566061 Eh
Thermal correction to Enthalpy 0.567005 Eh
Thermal correction to Gibbs Free Energy 0.463445 Eh
Sum of electronic and zero-point Energies -1615.178847 Eh
Sum of electronic and thermal Energies -1615.146067 Eh
Sum of electronic and thermal Enthalpies -1615.145122 Eh
Sum of electronic and thermal Free Energies -1615.248683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8042 9.2974 1.3713 21.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9739 -140.5060 -209.2676 -77.5203 -8.1162 3.8009

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