| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(c(o1)n2cccc2)C#N)C(=O)OCC(=O)N[C@H](c3ccccc3)c4cccs4 |
| Molar mass | 445.10963 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26597 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.417511 |
| InChI | InChI=1/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1779.776324 |
| Input SMILES | N#Cc1c(C(=O)OCC(=O)N[C@@H](c2cccs2)c2ccccc2)c(oc1n1cccc1)C |
| Number of orbitals | 522 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1 |
| Total Energy | -1779.749264 |
| Entropy | 3.143451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1779.74832 |
| Standard InChI Key | InChIKey=FEKDUWZIZHQGEW-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC1=C([C](C#N)[C](O1)n2cccc2)C(=O)OCC(=O)N[C@H]([C]3[CH][CH][CH][CH][CH]3)c4sccc4 |
| SMILES | N#C[C]1[C](OC(=[C]1C(=O)OCC(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CS1)C)N1C=[CH][CH]=C1 |
| Gibbs energy | -1779.842042 |
| Thermal correction to Energy | 0.44457 |
| Thermal correction to Enthalpy | 0.445514 |
| Thermal correction to Gibbs energy | 0.351792 |
