GENERAL INFO

Title: adenine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320114
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C5H17N5O6
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: -926.111307646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7909 1.2339 9.9635 11.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1719 -98.5604 -87.7057 -9.0123 1.5191 -0.5524

JOB |

Energies


Energy Value Units
HF -926.1113076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7909 1.2339 9.9635 11.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1719 -98.5604 -87.7057 -9.0123 1.5191 -0.5524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -926.234944488 Eh

Energy Value Units
HF -926.2349445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2098 1.3688 10.4762 12.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3228 -106.1358 -91.1586 -10.1154 1.4703 -0.5350

Final Excitation Energies

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

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