| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cc1ccc(c(c1)N2CCN[C@@H](C2)S(=O)(=O)c3ccccc3)NS(=O)(=O)Cc4ccccc4 |
| Molar mass | 527.19125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37889 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.612604 |
| InChI | InChI=1/C27H35N3O4S2/c1-21(2)17-23-13-14-25(29-35(31,32)20-22-9-5-3-6-10-22)26(18-23)30-16-15-28-27(19-30)36(33,34)24-11-7-4-8-12-24/h3-14,18,21,27-29,33-34H,15-17,19-20H2,1-2H3/t27-/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2298.716742 |
| Input SMILES | CC(Cc1ccc(c(c1)N1CCN[C@@H](C1)S(=O)(=O)c1ccccc1)NS(=O)(=O)Cc1ccccc1)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H35N3O4S2/c1-21(2)17-23-13-14-25(29-35(31,32)20-22-9-5-3-6-10-22)26(18-23)30-16-15-28-27(19-30)36(33,34)24-11-7-4-8-12-24/h3-14,18,21,27-29,33-34H,15-17,19-20H2,1-2H3/t27-/m1/s1 |
| Total Energy | -2298.684843 |
| Entropy | 3.424887D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2298.683899 |
| Standard InChI Key | InChIKey=ISIJRDNDLGWELO-HHHXNRCGSA-N |
| Final Isomeric SMILES | CC(C)Cc1ccc(N[S](=O)(=O)Cc2ccccc2)c(c1)N3CCN[C@@H](C3)[S](O)(O)c4ccccc4 |
| SMILES | CC(Cc1ccc(c(c1)N1CCN[C@@H](C1)S(c1ccccc1)(O)O)NS(=O)(=O)Cc1ccccc1)C |
| Gibbs energy | -2298.786012 |
| Thermal correction to Energy | 0.644503 |
| Thermal correction to Enthalpy | 0.645447 |
| Thermal correction to Gibbs energy | 0.543334 |
