GENERAL INFO

Title: uridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492933
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O12P2
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: -2123.73398432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0393 -6.2426 -4.8737 9.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4088 -227.4186 -207.4723 -2.1111 13.9059 -2.0214

JOB |

Energies

Energy Value Units
SCF Done: -2123.73398432 Eh
Zero-point correction 0.314339 Eh
Thermal correction to Energy 0.341227 Eh
Thermal correction to Enthalpy 0.342171 Eh
Thermal correction to Gibbs Free Energy 0.252295 Eh
Sum of electronic and zero-point Energies -2123.419645 Eh
Sum of electronic and thermal Energies -2123.392757 Eh
Sum of electronic and thermal Enthalpies -2123.391813 Eh
Sum of electronic and thermal Free Energies -2123.481689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0393 -6.2426 -4.8737 9.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4088 -227.4186 -207.4723 -2.1111 13.9059 -2.0214

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