| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(CCN1C(=O)CSc2ccccc2)C(=O)CC[NH+]3CCc4c(ccs4)[C@@H]3c5ccccc5 |
| Molar mass | 520.20925 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63331 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.633548 |
| InChI | InChI=1/C29H34N3O2S2/c1-22-20-31(17-18-32(22)28(34)21-36-24-10-6-3-7-11-24)27(33)13-16-30-15-12-26-25(14-19-35-26)29(30)23-8-4-2-5-9-23/h2-11,14,19,22,29-30H,12-13,15-18,20-21H2,1H3/t22-,29-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2225.25991 |
| Input SMILES | O=C(N1CCN([C@H](C1)C)C(=O)CSc1ccccc1)CC[NH+]1CCc2c([C@@H]1c1ccccc1)ccs2 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H34N3O2S2/c1-22-20-31(17-18-32(22)28(34)21-36-24-10-6-3-7-11-24)27(33)13-16-30-15-12-26-25(14-19-35-26)29(30)23-8-4-2-5-9-23/h2-11,14,19,22,29-30H,12-13,15-18,20-21H2,1H3/t22-,29-/m0/s1 |
| Total Energy | -2225.228574 |
| Entropy | 3.433372D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2225.22763 |
| Standard InChI Key | InChIKey=ONKCNKVKMAFZKM-ZTOMLWHTSA-N |
| Final Isomeric SMILES | C[C@H]1CN(CCN1C(=O)CSc2ccccc2)C(=O)CC[NH]3CCc4sccc4[C@@H]3c5ccccc5 |
| SMILES | O=C(N1CCN([C@H](C1)C)C(=O)CSc1ccccc1)CC[NH]1CCc2c([C@@H]1c1ccccc1)ccs2 |
| Gibbs energy | -2225.329996 |
| Thermal correction to Energy | 0.664883 |
| Thermal correction to Enthalpy | 0.665827 |
| Thermal correction to Gibbs energy | 0.563462 |
