GENERAL INFO

Title: adenosine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492856
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H17N5O10P2
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2176.22862412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7362 -4.6755 -6.0864 17.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5057 -244.9618 -209.9329 -28.0486 -5.3160 11.1823

JOB |

Energies

Energy Value Units
SCF Done: -2176.22862412 Eh
Zero-point correction 0.339615 Eh
Thermal correction to Energy 0.368120 Eh
Thermal correction to Enthalpy 0.369064 Eh
Thermal correction to Gibbs Free Energy 0.275347 Eh
Sum of electronic and zero-point Energies -2175.889009 Eh
Sum of electronic and thermal Energies -2175.860504 Eh
Sum of electronic and thermal Enthalpies -2175.859560 Eh
Sum of electronic and thermal Free Energies -2175.953277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7362 -4.6755 -6.0864 17.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5057 -244.9618 -209.9329 -28.0486 -5.3160 11.1823

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