| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)[C@@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)N(Cc2ccc(o2)C)C(=O)[C@@H]3CCC(=O)N3 |
| Molar mass | 517.22466 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82379 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.636236 |
| InChI | InChI=1/C26H37N3O6S/c1-5-19(6-2)24(25(31)27-16-36(33,34)21-11-7-17(3)8-12-21)29(15-20-10-9-18(4)35-20)26(32)22-13-14-23(30)28-22/h7-12,19,22,24,33-34H,5-6,13-16H2,1-4H3,(H,27,31)(H,28,30)/t22-,24-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2014.303556 |
| Input SMILES | CCC([C@H](N(C(=O)[C@@H]1CCC(=O)N1)Cc1ccc(o1)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C)CC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C26H37N3O6S/c1-5-19(6-2)24(25(31)27-16-36(33,34)21-11-7-17(3)8-12-21)29(15-20-10-9-18(4)35-20)26(32)22-13-14-23(30)28-22/h7-12,19,22,24,33-34H,5-6,13-16H2,1-4H3,(H,27,31)(H,28,30)/t22-,24-/m0/s1 |
| Total Energy | -2014.26865 |
| Entropy | 3.624384D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2014.267706 |
| Standard InChI Key | InChIKey=KAVOLDNUYDFFKU-UPVQGACJSA-N |
| Final Isomeric SMILES | CCC(CC)[C@H](N(Cc1oc(C)cc1)C(=O)[C@@H]2CCC(=O)N2)C(=O)NC[S](O)(O)c3ccc(C)cc3 |
| SMILES | CCC([C@H](N(C(=O)[C@@H]1CCC(=O)N1)Cc1ccc(o1)C)C(=O)NCS(c1ccc(cc1)C)(O)O)CC |
| Gibbs energy | -2014.375767 |
| Thermal correction to Energy | 0.671142 |
| Thermal correction to Enthalpy | 0.672086 |
| Thermal correction to Gibbs energy | 0.564026 |
