| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(CCc2cccs2)CC(=O)N[C@H]3CCCC[C@@H]3OCc4ccccc4 |
| Molar mass | 526.196 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56366 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.625655 |
| InChI | InChI=1/C28H34N2O4S2/c1-22-13-15-25(16-14-22)36(32,33)30(18-17-24-10-7-19-35-24)20-28(31)29-26-11-5-6-12-27(26)34-21-23-8-3-2-4-9-23/h2-4,7-10,13-16,19,26-27H,5-6,11-12,17-18,20-21H2,1H3,(H,29,31)/t26-,27-/m0/s1/f/h29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2282.793897 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc(cc1)C)CCc1cccs1)N[C@H]1CCCC[C@@H]1OCc1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34N2O4S2/c1-22-13-15-25(16-14-22)36(32,33)30(18-17-24-10-7-19-35-24)20-28(31)29-26-11-5-6-12-27(26)34-21-23-8-3-2-4-9-23/h2-4,7-10,13-16,19,26-27H,5-6,11-12,17-18,20-21H2,1H3,(H,29,31)/t26-,27-/m0/s1 |
| Total Energy | -2282.761163 |
| Entropy | 3.548851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2282.760219 |
| Standard InChI Key | InChIKey=DMPSHYJCHCQDLV-SVBPBHIXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(CCc2sccc2)CC(=O)N[C@H]3CCCC[C@@H]3OC[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=[C]([NH][C@H]1CCCC[C@@H]1OC[C]1[CH][CH][CH][CH][CH]1)CN([S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)CCC1=[CH][CH]=CS1 |
| Gibbs energy | -2282.866028 |
| Thermal correction to Energy | 0.658389 |
| Thermal correction to Enthalpy | 0.659334 |
| Thermal correction to Gibbs energy | 0.553524 |
