GENERAL INFO

Title: tCo-CN+6H2O_tdpbe_ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C12H20N4O8
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE 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: -1288.89993096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 11.7992 1.7563 12.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8684 -184.2931 -131.3704 1.6916 17.1042 1.7396

JOB |

Energies

Energy Value Units
SCF Done: -1288.89993096 Eh

Energy Value Units
HF -1288.899931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 11.7992 1.7563 12.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8684 -184.2931 -131.3704 1.6915 17.1042 1.7395

Final Excitation Energies

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

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