GENERAL INFO

Title: cisc-cisd-tz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315324
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2468.61955500 Eh

Energy Value Units
HF -2468.619555 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4365 -15.9900 16.6742 23.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1479 -302.5798 -300.1695 13.7122 -12.9352 46.3475

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