| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)OC(=O)c1c(csc1NC(=O)[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)[O-])O3)c4ccc(cc4)C5CCCCC5 |
| Molar mass | 510.19503 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84855 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.603914 |
| InChI | InChI=1/C28H32NO6S/c1-15(2)34-28(33)22-19(18-10-8-17(9-11-18)16-6-4-3-5-7-16)14-36-26(22)29-25(30)23-20-12-13-21(35-20)24(23)27(31)32/h8-11,14-16,20-21,23-24H,3-7,12-13H2,1-2H3,(H,29,30)/t20-,21+,23+,24-/m0/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1979.576957 |
| Input SMILES | CC(OC(=O)c1c(scc1c1ccc(cc1)C1CCCCC1)NC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)[O-])O2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32NO6S/c1-15(2)34-28(33)22-19(18-10-8-17(9-11-18)16-6-4-3-5-7-16)14-36-26(22)29-25(30)23-20-12-13-21(35-20)24(23)27(31)32/h8-11,14-16,20-21,23-24H,3-7,12-13H2,1-2H3,(H,29,30)/t20-,21+,23+,24-/m0/s1 |
| Total Energy | -1979.546228 |
| Entropy | 3.266175D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1979.545283 |
| Standard InChI Key | InChIKey=VBJWWNWNLGJLQU-SCDRESIJSA-N |
| Final Isomeric SMILES | CC(C)OC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2[C]([O])[O])scc1[C]4[CH][CH][C]([CH][CH]4)C5CCCCC5 |
| SMILES | CC(OC(=O)[C]1=[C](SC=[C]1[C]1[CH][CH][C]([CH][CH]1)C1CCCCC1)NC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1[C]([O])[O])O2)C |
| Gibbs energy | -1979.642664 |
| Thermal correction to Energy | 0.634643 |
| Thermal correction to Enthalpy | 0.635588 |
| Thermal correction to Gibbs energy | 0.538207 |
