| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)OC)[C@@H]5CCS(=O)(=O)C5)O)C |
| Molar mass | 467.15149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52746 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.499532 |
| InChI | InChI=1/C24H25N3O5S/c1-13-10-14(2)23(28)18(11-13)20-19-21(26-25-20)24(29)27(16-8-9-33(30,31)12-16)22(19)15-4-6-17(32-3)7-5-15/h4-7,10-11,16,22,28H,8-9,12H2,1-3H3,(H,25,26)/t16-,22-/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1857.982373 |
| Input SMILES | COc1ccc(cc1)[C@@H]1c2c(n[nH]c2C(=O)N1[C@@H]1CCS(=O)(=O)C1)c1cc(C)cc(c1O)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H25N3O5S/c1-13-10-14(2)23(28)18(11-13)20-19-21(26-25-20)24(29)27(16-8-9-33(30,31)12-16)22(19)15-4-6-17(32-3)7-5-15/h4-7,10-11,16,22,28H,8-9,12H2,1-3H3,(H,25,26)/t16-,22-/m1/s1 |
| Total Energy | -1857.954106 |
| Entropy | 3.096629D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1857.953162 |
| Standard InChI Key | InChIKey=RKOOJXAUIVYRES-OPAMFIHVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[C]([N]N[C]3C(=O)N2[C@@H]4CC[S]([O])(=O)C4)[C]5[CH][C](C)[CH][C](C)[C]5O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1N([C@@H]2CC[S@@](=O)([O])C2)C(=O)[C]2[C]1[C]([N][NH]2)[C]1[CH][C]([CH][C]([C]1O)C)C |
| Gibbs energy | -1858.045488 |
| Thermal correction to Energy | 0.5278 |
| Thermal correction to Enthalpy | 0.528744 |
| Thermal correction to Gibbs energy | 0.436418 |
