| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](C[NH+](Cc2[nH]c(=O)c3c(csc3n2)c4ccc(c(c4)C)C)CC(C)C)O |
| Molar mass | 506.24774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51193 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.655033 |
| InChI | InChI=1/C29H38N3O3S/c1-18(2)13-32(14-23(33)16-35-25-9-7-6-8-20(25)4)15-26-30-28(34)27-24(17-36-29(27)31-26)22-11-10-19(3)21(5)12-22/h6-12,17-18,23,27,29,32-33H,13-16H2,1-5H3,(H,30,31,34)/t23-,27-,29-/m1/s1/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1903.759357 |
| Input SMILES | CC(C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(c(c1)C)C)C[C@H](COc1ccccc1C)O)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C29H38N3O3S/c1-18(2)13-32(14-23(33)16-35-25-9-7-6-8-20(25)4)15-26-30-28(34)27-24(17-36-29(27)31-26)22-11-10-19(3)21(5)12-22/h6-12,17-18,23,27,29,32-33H,13-16H2,1-5H3,(H,30,31,34)/t23-,27-,29-/m1/s1 |
| Total Energy | -1903.7256 |
| Entropy | 3.550864D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.724656 |
| Standard InChI Key | InChIKey=DQNXLPUZCITQQI-STJVVJFLSA-N |
| Final Isomeric SMILES | CC(C)C[NH](C[C@@H](O)COc1ccccc1C)CC2=N[C@@H]3SC=C([C@@H]3C(=O)N2)c4ccc(C)c(C)c4 |
| SMILES | CC(C[NH](CC1=N[C@@H]2SC=C([C@@H]2C(=O)N1)c1ccc(c(c1)C)C)C[C@H](COc1ccccc1C)O)C |
| Gibbs energy | -1903.830525 |
| Thermal correction to Energy | 0.688789 |
| Thermal correction to Enthalpy | 0.689733 |
| Thermal correction to Gibbs energy | 0.583864 |
