| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCC(CC3)C)N4C(=O)CCS4(=O)=O |
| Molar mass | 496.1576 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87196 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.559608 |
| InChI | InChI=1/C22H30N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,24H,7-11,13,15H2,1-2H3,(H,23,29,30)/t19-/m1/s1/f/h23H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2257.21936 |
| Input SMILES | CC1CC[NH+](CC1)[C@@H](c1ccco1)CNS(=O)(=O)c1cc(ccc1C)N1C(=O)CCS1(=O)=O |
| Number of orbitals | 563 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C22H30N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,24H,7-11,13,15H2,1-2H3,(H,23,29,30)/t19-/m1/s1 |
| Total Energy | -2257.189976 |
| Entropy | 3.138923D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.189032 |
| Standard InChI Key | InChIKey=DYROSZZGUKXPON-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1[S]([O])(=O)NC[C@@H]([NH]2CC[C@@H](C)CC2)c3occc3)N4C(=O)CC[S]4(=O)=O |
| SMILES | C[C@@H]1CC[NH](CC1)[C@@H](C1=[CH][CH]=CO1)CN[S@]([O])(=O)[C]1[CH][C]([CH][CH][C]1C)N1C(=O)CCS1(=O)=O |
| Gibbs energy | -2257.282619 |
| Thermal correction to Energy | 0.588992 |
| Thermal correction to Enthalpy | 0.589936 |
| Thermal correction to Gibbs energy | 0.496349 |
