| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)c2ccc(o2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N)O |
| Molar mass | 401.1535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34405 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.470974 |
| InChI | InChI=1/C21H25N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,24H,12-14,23H2,1H3,(H2,22,25,26)/t15-/m1/s1/f/h22H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1614.882789 |
| Input SMILES | C[C@H](c1ccc(cc1)c1ccc(o1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N)O |
| Number of orbitals | 474 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C21H25N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,24H,12-14,23H2,1H3,(H2,22,25,26)/t15-/m1/s1 |
| Total Energy | -1614.857223 |
| Entropy | 2.988160D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.856278 |
| Standard InChI Key | InChIKey=JWYZDGUGYQKAAV-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](O)[C]1[CH][CH][C]([CH][CH]1)c2oc(C[NH2]CC[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O)cc2 |
| SMILES | C[C@H]([C]1[CH][CH][C]([CH][CH]1)C1=[CH][CH]=C(O1)C[NH2]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)O |
| Gibbs energy | -1614.94537 |
| Thermal correction to Energy | 0.496541 |
| Thermal correction to Enthalpy | 0.497485 |
| Thermal correction to Gibbs energy | 0.408393 |
