| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(on1)C)S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(cc3)Oc4ccccc4Cl |
| Molar mass | 489.11252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81482 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.482447 |
| InChI | InChI=1/C23H24ClN3O5S/c1-15-22(16(2)32-26-15)33(29,30)27-13-5-6-17(14-27)23(28)25-18-9-11-19(12-10-18)31-21-8-4-3-7-20(21)24/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,25,28)/t17-/m0/s1/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2279.007231 |
| Input SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)c1c(C)noc1C)Nc1ccc(cc1)Oc1ccccc1Cl |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24ClN3O5S/c1-15-22(16(2)32-26-15)33(29,30)27-13-5-6-17(14-27)23(28)25-18-9-11-19(12-10-18)31-21-8-4-3-7-20(21)24/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,25,28)/t17-/m0/s1 |
| Total Energy | -2278.978554 |
| Entropy | 3.269596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2278.97761 |
| Standard InChI Key | InChIKey=OZZGNGYXYCHBCP-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1ON=C(C)[C]1[S](=O)(=O)N2CCC[C@@H](C2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)O[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)[C]1[C](C)ON=[C]1C)N[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2279.075093 |
| Thermal correction to Energy | 0.511124 |
| Thermal correction to Enthalpy | 0.512068 |
| Thermal correction to Gibbs energy | 0.414586 |
