GENERAL INFO

Title: uracil+4H2O_tdpbe_tzvp_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320064
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C4H12N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -720.119077174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7038 -12.5286 -1.5635 13.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7997 -71.9368 -67.4624 -22.5068 -4.6268 8.7376

JOB |

Energies

Energy Value Units
SCF Done: -720.119077174 Eh

Energy Value Units
HF -720.1190772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7038 -12.5286 -1.5635 13.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7996 -71.9368 -67.4624 -22.5068 -4.6268 8.7376

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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