GENERAL INFO

Title: cisb-tz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315325
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: -2468.62448819 Eh

Energy Value Units
HF -2468.6244882 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5386 -16.3818 17.2869 23.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1304 -297.5245 -301.8010 -13.2850 9.4689 43.9754

Report data Creative Commons License
This HTML file Creative Commons License