| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)c2csc3c2c(nc(n3)C)S[C@@H](C)C(=O)Nc4cc(ccc4O)C=O |
| Molar mass | 477.11809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97236 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.467095 |
| InChI | InChI=1/C25H23N3O3S2/c1-4-16-5-8-18(9-6-16)19-13-32-24-22(19)25(27-15(3)26-24)33-14(2)23(31)28-20-11-17(12-29)7-10-21(20)30/h5-14,30H,4H2,1-3H3,(H,28,31)/t14-/m0/s1/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2142.628376 |
| Input SMILES | CCc1ccc(cc1)c1csc2c1c(nc(n2)C)S[C@H](C(=O)Nc1cc(C=O)ccc1O)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H23N3O3S2/c1-4-16-5-8-18(9-6-16)19-13-32-24-22(19)25(27-15(3)26-24)33-14(2)23(31)28-20-11-17(12-29)7-10-21(20)30/h5-14,30H,4H2,1-3H3,(H,28,31)/t14-/m0/s1 |
| Total Energy | -2142.598543 |
| Entropy | 3.320912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2142.597598 |
| Standard InChI Key | InChIKey=WYGQQDZHXHODES-AWEZNQCLSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)C2=CS[C]3[N][C](C)[N][C](S[C@@H](C)C(=O)N[C]4[CH][C]([CH][CH][C]4O)C=O)[C]23 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C]2[C]1[C]([N][C]([N]2)C)S[C@H](C(=O)N[C]1[CH][C]([CH][CH][C]1O)C=O)C |
| Gibbs energy | -2142.696611 |
| Thermal correction to Energy | 0.496928 |
| Thermal correction to Enthalpy | 0.497872 |
| Thermal correction to Gibbs energy | 0.398859 |
