| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1c2c(sc1NC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4)CCCCC2 |
| Molar mass | 416.15317 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16311 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.487388 |
| InChI | InChI=1/C22H26NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)/t12-,13+,16-,17+/m1/s1/f/h23H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1674.082783 |
| Input SMILES | CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[O-])C3)sc2c1CCCCC2 |
| Number of orbitals | 491 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C22H26NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)/t12-,13+,16-,17+/m1/s1 |
| Total Energy | -1674.057715 |
| Entropy | 2.775616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1674.056771 |
| Standard InChI Key | InChIKey=RWPHWICAHFKENT-GFOFROLCSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[C](NC(=O)[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2C([O])=O)SC4=C1CCCCC4 |
| SMILES | CCCOC(=O)[C]1[C](SC2=[C]1CCCCC2)NC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1[C]([O])=O)C2 |
| Gibbs energy | -1674.139526 |
| Thermal correction to Energy | 0.512455 |
| Thermal correction to Enthalpy | 0.513399 |
| Thermal correction to Gibbs energy | 0.430644 |
