GENERAL INFO

Title: tCo-CN+6H2O_tdb3_tzvp_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320088
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C12H20N4O8
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: -1290.73462204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1984 7.1417 -2.8114 8.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0237 -188.5852 -138.8833 8.0413 27.1026 7.7631

JOB |

Energies

Energy Value Units
SCF Done: -1290.73462204 Eh

Energy Value Units
HF -1290.734622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1984 7.1417 -2.8114 8.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0237 -188.5853 -138.8833 8.0414 27.1026 7.7631

Final Excitation Energies

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

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