| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)[C@H](CNC(=O)c2ccc(o2)S(=O)(=O)c3ccc(cc3)Cl)[NH+]4CCCCC4 |
| Molar mass | 531.17205 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12202 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.604399 |
| InChI | InChI=1/C27H32ClN2O5S/c1-2-18-34-22-10-6-20(7-11-22)24(30-16-4-3-5-17-30)19-29-27(31)25-14-15-26(35-25)36(32,33)23-12-8-21(28)9-13-23/h6-15,24,30H,2-5,16-19H2,1H3,(H,29,31)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2380.397306 |
| Input SMILES | CCCOc1ccc(cc1)[C@@H]([NH+]1CCCCC1)CNC(=O)c1ccc(o1)S(=O)(=O)c1ccc(cc1)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H32ClN2O5S/c1-2-18-34-22-10-6-20(7-11-22)24(30-16-4-3-5-17-30)19-29-27(31)25-14-15-26(35-25)36(32,33)23-12-8-21(28)9-13-23/h6-15,24,30H,2-5,16-19H2,1H3,(H,29,31)/t24-/m0/s1 |
| Total Energy | -2380.365064 |
| Entropy | 3.507798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2380.36412 |
| Standard InChI Key | InChIKey=LCBMTANKQZYRIE-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)c2oc(cc2)[S](=O)(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)[NH]4CCCCC4 |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH]1CCCCC1)CNC(=O)C1=[CH][CH]=C(O1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2380.468705 |
| Thermal correction to Energy | 0.636641 |
| Thermal correction to Enthalpy | 0.637586 |
| Thermal correction to Gibbs energy | 0.533 |
