GENERAL INFO

Title: cisc-tz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315323
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: -2468.62044479 Eh

Energy Value Units
HF -2468.6204448 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4887 -16.2402 17.1840 23.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3755 -301.4761 -301.6957 9.3966 -7.5529 45.1956

Report data Creative Commons License
This HTML file Creative Commons License