| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[C@@H](C2=O)[C@]3(c4ccccc4N(C3=O)Cc5cccs5)O |
| Molar mass | 389.10857 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69807 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.398606 |
| InChI | InChI=1/C23H19NO3S/c25-21-17-8-2-1-6-15(17)11-12-19(21)23(27)18-9-3-4-10-20(18)24(22(23)26)14-16-7-5-13-28-16/h1-10,13,19,27H,11-12,14H2/t19-,23-/m0/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1558.20715 |
| Input SMILES | O=C1c2ccccc2CC[C@@H]1[C@]1(O)C(=O)N(c2c1cccc2)Cc1cccs1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C23H19NO3S/c25-21-17-8-2-1-6-15(17)11-12-19(21)23(27)18-9-3-4-10-20(18)24(22(23)26)14-16-7-5-13-28-16/h1-10,13,19,27H,11-12,14H2/t19-,23-/m0/s1 |
| Total Energy | -1558.185739 |
| Entropy | 2.502633D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1558.184795 |
| Standard InChI Key | InChIKey=OGDSGZXUUYNANL-CVDCTZTESA-N |
| Final Isomeric SMILES | O[C@@]1([C]2[CH][CH][CH][CH][C]2N(Cc3sccc3)C1=O)[C@H]4CC[C]5[CH][CH][CH][CH][C]5C4=O |
| SMILES | O=C1N(CC2=[CH][CH]=CS2)[C]2[C]([CH][CH][CH][CH]2)[C@]1(O)[C@H]1CC[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1558.259411 |
| Thermal correction to Energy | 0.420017 |
| Thermal correction to Enthalpy | 0.420961 |
| Thermal correction to Gibbs energy | 0.346345 |
