| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cc2cc(ccc2N3CC[NH2+][C@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5 |
| Molar mass | 501.1848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98651 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.574073 |
| InChI | InChI=1/C29H29N2O4S/c32-29-14-8-7-13-26(29)27-21-31(18-17-30-27)28-16-15-25(20-23(28)19-22-9-3-1-4-10-22)36(33,34)35-24-11-5-2-6-12-24/h1-16,20,27,32H,17-19,21,30H2/t27-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1920.07649 |
| Input SMILES | Oc1ccccc1[C@@H]1[NH2+]CCN(C1)c1ccc(cc1Cc1ccccc1)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H29N2O4S/c32-29-14-8-7-13-26(29)27-21-31(18-17-30-27)28-16-15-25(20-23(28)19-22-9-3-1-4-10-22)36(33,34)35-24-11-5-2-6-12-24/h1-16,20,27,32H,17-19,21,30H2/t27-/m1/s1 |
| Total Energy | -1920.047851 |
| Entropy | 3.154821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.046907 |
| Standard InChI Key | InChIKey=DFZDYONCPMKRGR-HHHXNRCGSA-N |
| Final Isomeric SMILES | Oc1ccccc1[C@H]2CN(CC[NH2]2)c3ccc(cc3Cc4ccccc4)[S](=O)(=O)Oc5ccccc5 |
| SMILES | Oc1ccccc1[C@@H]1[NH2]CCN(C1)c1ccc(cc1Cc1ccccc1)S(=O)(=O)Oc1ccccc1 |
| Gibbs energy | -1920.140968 |
| Thermal correction to Energy | 0.602711 |
| Thermal correction to Enthalpy | 0.603655 |
| Thermal correction to Gibbs energy | 0.509595 |
