| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1S(=O)(=O)N2CCCCCC2)C(=O)NC[C@H](c3cccs3)[NH+]4CCCC4 |
| Molar mass | 492.19908 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12855 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.613777 |
| InChI | InChI=1/C24H34N3O4S2/c1-31-21-11-10-19(17-23(21)33(29,30)27-14-4-2-3-5-15-27)24(28)25-18-20(22-9-8-16-32-22)26-12-6-7-13-26/h8-11,16-17,20,26H,2-7,12-15,18H2,1H3,(H,25,28)/t20-/m1/s1/f/h25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2185.556356 |
| Input SMILES | COc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H34N3O4S2/c1-31-21-11-10-19(17-23(21)33(29,30)27-14-4-2-3-5-15-27)24(28)25-18-20(22-9-8-16-32-22)26-12-6-7-13-26/h8-11,16-17,20,26H,2-7,12-15,18H2,1H3,(H,25,28)/t20-/m1/s1 |
| Total Energy | -2185.526146 |
| Entropy | 3.279021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2185.525201 |
| Standard InChI Key | InChIKey=PIUAKMZUVOAYHE-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1[S]([O])(=O)N2CCCCCC2)C(=O)NC[C@@H]([NH]3CCCC3)c4sccc4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1[S@]([O])(=O)N1CCCCCC1)C(=O)NC[C@H](C1=[CH][CH]=CS1)[NH]1CCCC1 |
| Gibbs energy | -2185.622965 |
| Thermal correction to Energy | 0.643986 |
| Thermal correction to Enthalpy | 0.644931 |
| Thermal correction to Gibbs energy | 0.547167 |
