GENERAL INFO

Title: tC-DEA+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320128
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C15H30N4O7S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1733.75375078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2229 7.8824 -3.3533 14.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3808 -180.6556 -175.8488 28.0490 -24.3811 -11.2749

JOB |

Energies


Energy Value Units
HF -1733.7537508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2229 7.8824 -3.3533 14.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3808 -180.6556 -175.8488 28.0490 -24.3811 -11.2749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1733.89873124 Eh

Energy Value Units
HF -1733.8987312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9715 8.4855 -3.6004 15.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8875 -193.3717 -181.9222 29.8222 -25.8887 -12.8231

Final Excitation Energies

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

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