GENERAL INFO

Title: guanine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320109
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C5H5N5O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP 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: -542.661336448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1139 -8.1375 0.9318 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4125 -70.4496 -62.9145 -11.7160 -3.3570 -1.0289

JOB |

Energies


Energy Value Units
HF -542.6613364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1139 -8.1375 0.9318 9.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4125 -70.4496 -62.9145 -11.7160 -3.3570 -1.0289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -542.710223135 Eh

Energy Value Units
HF -542.7102231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0718 -8.9675 1.0324 10.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8970 -75.4115 -64.8655 -13.4804 -3.7330 -1.1494

Final Excitation Energies

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

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