GENERAL INFO

Title: tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320130
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C15H18N4OS
Calculation type: Single point Structure
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies


Energy Value Units
HF -1275.047597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2394 -3.0171 -1.1976 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1931 -134.7455 -133.8872 -28.8636 -0.2171 2.0390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.10881085 Eh

Energy Value Units
HF -1275.1088108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8321 -3.5758 -1.2716 6.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4486 -138.8336 -136.5301 -31.9718 -0.3828 2.1839

Final Excitation Energies

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

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