GENERAL INFO

Title: cytosine+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320110
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C4H21N3O9
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: -1006.61444863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 -14.1913 5.0304 15.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1086 -99.8520 -90.5147 1.0336 -22.3499 -5.2482

JOB |

Energies


Energy Value Units
HF -1006.6144486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 -14.1913 5.0304 15.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1086 -99.8520 -90.5147 1.0335 -22.3499 -5.2482

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1006.77020950 Eh

Energy Value Units
HF -1006.7702095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5585 -15.1433 5.1288 16.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8053 -107.1206 -95.6996 0.8350 -22.4797 -5.8680

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License