| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cc2ccc(c(c2)S(=O)(=O)Oc3ccccc3)N4CC[NH2+][C@H](C4)c5ccccc5O |
| Molar mass | 501.1848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94243 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.57353 |
| InChI | InChI=1/C29H29N2O4S/c32-28-14-8-7-13-25(28)26-21-31(18-17-30-26)27-16-15-23(19-22-9-3-1-4-10-22)20-29(27)36(33,34)35-24-11-5-2-6-12-24/h1-16,20,26,32H,17-19,21,30H2/t26-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1920.088878 |
| Input SMILES | Oc1ccccc1[C@@H]1[NH2+]CCN(C1)c1ccc(cc1S(=O)(=O)Oc1ccccc1)Cc1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H29N2O4S/c32-28-14-8-7-13-25(28)26-21-31(18-17-30-26)27-16-15-23(19-22-9-3-1-4-10-22)20-29(27)36(33,34)35-24-11-5-2-6-12-24/h1-16,20,26,32H,17-19,21,30H2/t26-/m1/s1 |
| Total Energy | -1920.060005 |
| Entropy | 3.188127D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.059061 |
| Standard InChI Key | InChIKey=RUIJNBCWZQDBRQ-AREMUKBSSA-N |
| Final Isomeric SMILES | Oc1ccccc1[C@H]2CN(CC[NH2]2)c3ccc(Cc4ccccc4)cc3[S](=O)(=O)Oc5ccccc5 |
| SMILES | Oc1ccccc1[C@@H]1[NH2]CCN(C1)c1ccc(cc1S(=O)(=O)Oc1ccccc1)Cc1ccccc1 |
| Gibbs energy | -1920.154115 |
| Thermal correction to Energy | 0.602403 |
| Thermal correction to Enthalpy | 0.603347 |
| Thermal correction to Gibbs energy | 0.508294 |
