GENERAL INFO

Title: tCo-CN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320135
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C12H8N4O2
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: -831.681894282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5424 7.3940 0.0014 7.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4386 -97.5807 -102.1754 -17.0974 -0.0023 -0.0093

JOB |

Energies


Energy Value Units
HF -831.6818943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5424 7.3941 0.0015 7.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4385 -97.5807 -102.1754 -17.0974 -0.0023 -0.0093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -831.738916673 Eh

Energy Value Units
HF -831.7389167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4492 8.6094 0.0017 8.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1117 -101.0036 -104.1082 -19.3865 -0.0027 -0.0100

Final Excitation Energies

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

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