| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)C)C(=O)C2=C(C(=O)N([C@@H]2/C=C/c3ccccc3)CCc4ccccc4)[O-] |
| Molar mass | 443.14294 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.46894 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.464701 |
| InChI | InChI=1/C26H23N2O3S/c1-17-25(32-18(2)27-17)23(29)22-21(14-13-19-9-5-3-6-10-19)28(26(31)24(22)30)16-15-20-11-7-4-8-12-20/h3-14,21H,15-16H2,1-2H3/b14-13+/t21-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1728.536698 |
| Input SMILES | Cc1sc(c(n1)C)C(=O)C1=C([O-])C(=O)N([C@@H]1/C=C/c1ccccc1)CCc1ccccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C26H23N2O3S/c1-17-25(32-18(2)27-17)23(29)22-21(14-13-19-9-5-3-6-10-19)28(26(31)24(22)30)16-15-20-11-7-4-8-12-20/h3-14,21H,15-16H2,1-2H3/b14-13+/t21-/m1/s1 |
| Total Energy | -1728.508695 |
| Entropy | 3.160926D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.507751 |
| Standard InChI Key | InChIKey=ADYSQJDPWDBAIN-QZMUEMGWSA-N |
| Final Isomeric SMILES | Cc1sc(c(C)n1)C(=O)[C]2[C@@H](\C=C\[C]3[CH][CH][CH][CH][CH]3)N(CC[C]4[CH][CH][CH][CH][CH]4)C(=O)C2=O |
| SMILES | Cc1nc(c(s1)[C]([C]1[C](=O)C(=O)N([C@@H]1/C=C/[C]1[CH][CH][CH][CH][CH]1)CC[C]1[CH][CH][CH][CH][CH]1)=O)C |
| Gibbs energy | -1728.601994 |
| Thermal correction to Energy | 0.492704 |
| Thermal correction to Enthalpy | 0.493648 |
| Thermal correction to Gibbs energy | 0.399405 |
