| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(c1C(=O)OC)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)C(C)(C)C)C |
| Molar mass | 471.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95875 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.542959 |
| InChI | InChI=1/C24H29N3O5S/c1-13-14(2)33-19(18(13)20(29)32-7)25-17(28)12-27-21(30)24(6,26-22(27)31)16-10-8-15(9-11-16)23(3,4)5/h8-11H,12H2,1-7H3,(H,25,28)(H,26,31)/t24-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1860.455313 |
| Input SMILES | COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C2=O)(C)c2ccc(cc2)C(C)(C)C)sc(c1C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H29N3O5S/c1-13-14(2)33-19(18(13)20(29)32-7)25-17(28)12-27-21(30)24(6,26-22(27)31)16-10-8-15(9-11-16)23(3,4)5/h8-11H,12H2,1-7H3,(H,25,28)(H,26,31)/t24-/m1/s1 |
| Total Energy | -1860.423452 |
| Entropy | 3.364112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.422508 |
| Standard InChI Key | InChIKey=KIDJOOMCZINNGP-XMMPIXPASA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](NC(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)C2=O)SC(=C1C)C |
| SMILES | COC(=O)[C]1[C](SC(=[C]1C)C)NC(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1860.522809 |
| Thermal correction to Energy | 0.57482 |
| Thermal correction to Enthalpy | 0.575764 |
| Thermal correction to Gibbs energy | 0.475463 |
