| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C[C@@H]1[C@H](C1(C)C)C(=O)NNC(=O)c2cccc(c2)S(=O)(=O)Nc3ccccc3OC)C |
| Molar mass | 471.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80909 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.542331 |
| InChI | InChI=1/C24H29N3O5S/c1-15(2)13-18-21(24(18,3)4)23(29)26-25-22(28)16-9-8-10-17(14-16)33(30,31)27-19-11-6-7-12-20(19)32-5/h6-14,18,21,27H,1-5H3,(H,25,28)(H,26,29)/t18-,21+/m1/s1/f/h25-26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1860.234953 |
| Input SMILES | COc1ccccc1NS(=O)(=O)c1cccc(c1)C(=O)NNC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H29N3O5S/c1-15(2)13-18-21(24(18,3)4)23(29)26-25-22(28)16-9-8-10-17(14-16)33(30,31)27-19-11-6-7-12-20(19)32-5/h6-14,18,21,27H,1-5H3,(H,25,28)(H,26,29)/t18-,21+/m1/s1 |
| Total Energy | -1860.203276 |
| Entropy | 3.426564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.202332 |
| Standard InChI Key | InChIKey=OAVSXDFLFHCWIU-NQIIRXRSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N[S](=O)(=O)[C]2[CH][CH][CH][C]([CH]2)C(=O)NNC(=O)[C@@H]3[C@@H](C=C(C)C)C3(C)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1NS(=O)(=O)[C]1[CH][CH][CH][C]([CH]1)C(=O)NNC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C |
| Gibbs energy | -1860.304495 |
| Thermal correction to Energy | 0.574009 |
| Thermal correction to Enthalpy | 0.574953 |
| Thermal correction to Gibbs energy | 0.472789 |
