GENERAL INFO
| Title: | INT1noa_m06sp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19964 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Besora, Maria |
| Formula: | C45H47N3O6S |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | CycloHexanone |
| Eps= 15.619000 | |
| Eps(inf)= 2.104530 |
