GENERAL INFO

Title: tCo-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320137
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C11H9N3O2
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: -739.418119277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7010 3.4328 -0.0001 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4848 -85.4120 -93.1606 -21.3654 0.0029 0.0014

JOB |

Energies


Energy Value Units
HF -739.4181193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7010 3.4328 -0.0001 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4847 -85.4120 -93.1606 -21.3654 0.0029 0.0014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -739.466176673 Eh

Energy Value Units
HF -739.4661767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2335 3.9992 -0.0002 5.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9462 -87.6437 -95.0077 -23.5633 0.0031 0.0014

Final Excitation Energies

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

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