| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C3=C(C[C@H](CC3=O)c4cccs4)NC(=C2C(=O)OC[C@@H]5CCCO5)C |
| Molar mass | 509.18721 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18079 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.591304 |
| InChI | InChI=1/C28H31NO6S/c1-3-33-23-14-17(8-9-21(23)30)26-25(28(32)35-15-19-6-4-10-34-19)16(2)29-20-12-18(13-22(31)27(20)26)24-7-5-11-36-24/h5,7-9,11,14,18-19,26,29-30H,3-4,6,10,12-13,15H2,1-2H3/t18-,19+,26+/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1978.898626 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1C(=C(C)NC2=C1C(=O)C[C@@H](C2)c1cccs1)C(=O)OC[C@@H]1CCCO1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H31NO6S/c1-3-33-23-14-17(8-9-21(23)30)26-25(28(32)35-15-19-6-4-10-34-19)16(2)29-20-12-18(13-22(31)27(20)26)24-7-5-11-36-24/h5,7-9,11,14,18-19,26,29-30H,3-4,6,10,12-13,15H2,1-2H3/t18-,19+,26+/m1/s1 |
| Total Energy | -1978.866329 |
| Entropy | 3.438605D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.865385 |
| Standard InChI Key | InChIKey=JXWJBPDULVOJNO-MVYHEMRASA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2C(=C(C)NC3=C2C(=O)C[C@@H](C3)c4sccc4)C(=O)OC[C@@H]5CCCO5 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1C(=C(C)NC2=C1C(=O)C[C@@H](C2)C1=[CH][CH]=CS1)C(=O)OC[C@@H]1CCCO1 |
| Gibbs energy | -1978.967907 |
| Thermal correction to Energy | 0.623601 |
| Thermal correction to Enthalpy | 0.624545 |
| Thermal correction to Gibbs energy | 0.522023 |
