| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N(C(=O)c2ccccc2)NC(=O)[C@@](c3ccccc3)(c4cccs4)O |
| Molar mass | 442.13511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02761 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.454774 |
| InChI | InChI=1/C26H22N2O3S/c1-19-14-16-22(17-15-19)28(24(29)20-9-4-2-5-10-20)27-25(30)26(31,23-13-8-18-32-23)21-11-6-3-7-12-21/h2-18,31H,1H3,(H,27,30)/t26-/m1/s1/f/h27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1727.903657 |
| Input SMILES | Cc1ccc(cc1)N(C(=O)c1ccccc1)NC(=O)[C@](c1cccs1)(c1ccccc1)O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C26H22N2O3S/c1-19-14-16-22(17-15-19)28(24(29)20-9-4-2-5-10-20)27-25(30)26(31,23-13-8-18-32-23)21-11-6-3-7-12-21/h2-18,31H,1H3,(H,27,30)/t26-/m1/s1 |
| Total Energy | -1727.876775 |
| Entropy | 3.062619D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1727.875831 |
| Standard InChI Key | InChIKey=PGIAOHZYXYZYDI-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N(NC(=O)[C@@](O)([C]2[CH][CH][CH][CH][CH]2)c3sccc3)C(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)N(C(=O)[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@]([C]1[S][CH]=[CH][CH]=1)([C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1727.967143 |
| Thermal correction to Energy | 0.481656 |
| Thermal correction to Enthalpy | 0.4826 |
| Thermal correction to Gibbs energy | 0.391289 |
