| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)[C@@H]2C(S[C@@H]3N2C(=O)c4c3ccc(c4OC)OC)(C)C)C |
| Molar mass | 462.24265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91984 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.63049 |
| InChI | InChI=1/C24H36N3O4S/c1-22(2)11-13(12-23(3,4)26-22)25-19(28)18-24(5,6)32-21-14-9-10-15(30-7)17(31-8)16(14)20(29)27(18)21/h9-10,13,18,21H,11-12,26H2,1-8H3,(H,25,28)/t18-,21+/m1/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1789.299795 |
| Input SMILES | COc1c(OC)ccc2c1C(=O)N1[C@H]2SC([C@H]1C(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C)(C)C |
| Number of orbitals | 556 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H36N3O4S/c1-22(2)11-13(12-23(3,4)26-22)25-19(28)18-24(5,6)32-21-14-9-10-15(30-7)17(31-8)16(14)20(29)27(18)21/h9-10,13,18,21H,11-12,26H2,1-8H3,(H,25,28)/t18-,21+/m1/s1 |
| Total Energy | -1789.268641 |
| Entropy | 3.208586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1789.267697 |
| Standard InChI Key | InChIKey=CJAOHQXYAKLQHP-NQIIRXRSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([C]1OC)C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)NC4CC(C)(C)[NH2]C(C)(C)C4 |
| SMILES | CO[C]1[C]([CH][CH][C]2[C]1C(=O)N1[C@H]2SC([C@H]1C(=O)NC1CC(C)(C)[NH2]C(C1)(C)C)(C)C)OC |
| Gibbs energy | -1789.363361 |
| Thermal correction to Energy | 0.661645 |
| Thermal correction to Enthalpy | 0.662589 |
| Thermal correction to Gibbs energy | 0.566925 |
