| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C[C@@H](CCO1)n2c3c(c(n2)O)[C@@H](SCC(=O)N3)c4ccccc4OC)C |
| Molar mass | 403.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81128 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.470133 |
| InChI | InChI=1/C20H25N3O4S/c1-20(2)10-12(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)13-6-4-5-7-14(13)26-3/h4-7,12,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,17+/m1/s1/f/h21,25H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1631.72656 |
| Input SMILES | COc1ccccc1[C@@H]1SCC(=O)Nc2c1c(O)nn2[C@@H]1CCOC(C1)(C)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C20H25N3O4S/c1-20(2)10-12(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)13-6-4-5-7-14(13)26-3/h4-7,12,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,17+/m1/s1 |
| Total Energy | -1631.701878 |
| Entropy | 2.756800D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.700934 |
| Standard InChI Key | InChIKey=UEPNIWSBMBAOKJ-PXAZEXFGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]2SCC(=O)N[C]3[C]2[C](O)[N]N3[C@@H]4CCOC(C)(C)C4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]1SCC(=O)N[C]2[C]1[C]([N][N@]2[C@@H]1CCOC(C1)(C)C)O |
| Gibbs energy | -1631.783128 |
| Thermal correction to Energy | 0.494815 |
| Thermal correction to Enthalpy | 0.495759 |
| Thermal correction to Gibbs energy | 0.413565 |
