| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4 |
| Molar mass | 475.11751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20146 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.472668 |
| InChI | InChI=1/C22H23N2O8S/c1-13-11-24(12-14(2)32-13)33(28,29)16-5-3-15(4-6-16)21(25)23-18-10-20-19(30-7-8-31-20)9-17(18)22(26)27/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1/f/h23H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1951.330443 |
| Input SMILES | C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1C(=O)[O-] |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H23N2O8S/c1-13-11-24(12-14(2)32-13)33(28,29)16-5-3-15(4-6-16)21(25)23-18-10-20-19(30-7-8-31-20)9-17(18)22(26)27/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1 |
| Total Energy | -1951.303051 |
| Entropy | 3.014892D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1951.302107 |
| Standard InChI Key | InChIKey=GBILBXJJMLRKPD-KBPBESRZSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3[CH][C]4OCCO[C]4[CH][C]3C([O])=O |
| SMILES | C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C]([NH][C]1[CH][C]2[C]([CH][C]1[C]([O])=O)OCCO2)=O |
| Gibbs energy | -1951.391996 |
| Thermal correction to Energy | 0.500059 |
| Thermal correction to Enthalpy | 0.501003 |
| Thermal correction to Gibbs energy | 0.411114 |
