GENERAL INFO

Title: cytosine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320111
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C4H5N3O
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: -395.010159816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6400 6.7288 0.0474 9.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4824 -41.8023 -47.1750 -13.4098 0.1343 -0.0463

JOB |

Energies


Energy Value Units
HF -395.0101598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6400 6.7288 0.0474 9.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4824 -41.8023 -47.1750 -13.4098 0.1343 -0.0463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -395.050433245 Eh

Energy Value Units
HF -395.0504332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2912 7.6904 0.0531 10.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1592 -43.5664 -48.8704 -14.4180 0.1521 -0.0534

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License