| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccccc5O)C |
| Molar mass | 446.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17971 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.506661 |
| InChI | InChI=1/C26H26N2O3S/c1-16-7-5-8-17(2)25(16)28-32(30,31)18-13-14-23-22(15-18)19-10-6-11-20(19)26(27-23)21-9-3-4-12-24(21)29/h3-10,12-15,19-20,26-29H,11H2,1-2H3/t19-,20-,26-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1730.116793 |
| Input SMILES | Oc1ccccc1[C@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)Nc1c(C)cccc1C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O3S/c1-16-7-5-8-17(2)25(16)28-32(30,31)18-13-14-23-22(15-18)19-10-6-11-20(19)26(27-23)21-9-3-4-12-24(21)29/h3-10,12-15,19-20,26-29H,11H2,1-2H3/t19-,20-,26-/m0/s1 |
| Total Energy | -1730.090354 |
| Entropy | 2.900553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.08941 |
| Standard InChI Key | InChIKey=MIXYNEQNNRNCNF-DYLHXGEVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](C)[C]1N[S](=O)(=O)[C]2[CH][CH][C]3N[C@H]([C]4[CH][CH][CH][CH][C]4O)[C@H]5CC=C[C@@H]5[C]3[CH]2 |
| SMILES | O[C]1[CH][CH][CH][CH][C]1[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)N[C]1[C]([CH][CH][CH][C]1C)C |
| Gibbs energy | -1730.17589 |
| Thermal correction to Energy | 0.5331 |
| Thermal correction to Enthalpy | 0.534044 |
| Thermal correction to Gibbs energy | 0.447564 |
