GENERAL INFO

Title: guanine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320108
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C5H17N5O7
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: -1001.36944068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8223 12.7194 1.7709 16.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9876 -90.8099 -96.0382 5.8871 -32.1791 -3.4541

JOB |

Energies


Energy Value Units
HF -1001.3694407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8223 12.7194 1.7709 16.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9876 -90.8099 -96.0382 5.8871 -32.1791 -3.4541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1001.50134559 Eh

Energy Value Units
HF -1001.5013456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1963 12.3652 1.7971 16.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0675 -97.0670 -100.5941 6.8577 -33.6615 -3.8618

Final Excitation Energies

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

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