| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1c2ccsc2CCN1C(=O)CCn3c4ccc(cc4oc3=O)S(=O)(=O)N5CCCC5 |
| Molar mass | 489.13921 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54461 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.522819 |
| InChI | InChI=1/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2218.814011 |
| Input SMILES | CC[C@H]1N(CCc2c1ccs2)C(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H27N3O5S2/c1-2-18-17-9-14-32-21(17)7-12-25(18)22(27)8-13-26-19-6-5-16(15-20(19)31-23(26)28)33(29,30)24-10-3-4-11-24/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3/t18-/m1/s1 |
| Total Energy | -2218.785564 |
| Entropy | 3.149421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2218.784619 |
| Standard InChI Key | InChIKey=MWNOKEUOPBZYJC-GOSISDBHSA-N |
| Final Isomeric SMILES | CC[C@H]1N(CCc2sccc12)C(=O)CCN3[C]4[CH][CH][C]([CH][C]4OC3=O)[S](=O)(=O)N5CCCC5 |
| SMILES | CC[C@H]1N(CCC2=[C]1[CH]=CS2)C(=O)CCN1C(=O)O[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N1CCCC1 |
| Gibbs energy | -2218.878519 |
| Thermal correction to Energy | 0.551267 |
| Thermal correction to Enthalpy | 0.552211 |
| Thermal correction to Gibbs energy | 0.458312 |
