| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(c1C#N)NC(=O)c2ccc(cc2)S(=O)(=O)N3C[C@H](O[C@H](C3)C)C)C |
| Molar mass | 433.113 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00854 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.442608 |
| InChI | InChI=1/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+/f/h22H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2028.072096 |
| Input SMILES | N#Cc1c(NC(=O)c2ccc(cc2)S(=O)(=O)N2C[C@H](C)O[C@@H](C2)C)sc(c1C)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+ |
| Total Energy | -2028.044705 |
| Entropy | 3.014288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2028.043761 |
| Standard InChI Key | InChIKey=PAHXOMWGYRZQCF-BETUJISGSA-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]3SC(=C(C)[C]3C#N)C |
| SMILES | N#C[C]1[C](SC(=[C]1C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C |
| Gibbs energy | -2028.133632 |
| Thermal correction to Energy | 0.469999 |
| Thermal correction to Enthalpy | 0.470943 |
| Thermal correction to Gibbs energy | 0.381072 |
