| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(C[C@H](O1)C)C(=O)c2csc(n2)C[NH+](Cc3ccc(cc3)C(C)(C)C)Cc4ccc(cc4)F |
| Molar mass | 510.25905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.38352 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.667506 |
| InChI | InChI=1/C29H37FN3O2S/c1-20-14-33(15-21(2)35-20)28(34)26-19-36-27(31-26)18-32(17-23-8-12-25(30)13-9-23)16-22-6-10-24(11-7-22)29(3,4)5/h6-13,19-21,32H,14-18H2,1-5H3/t20-,21+ |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1928.888711 |
| Input SMILES | Fc1ccc(cc1)C[NH+](Cc1scc(n1)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)C(C)(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C29H37FN3O2S/c1-20-14-33(15-21(2)35-20)28(34)26-19-36-27(31-26)18-32(17-23-8-12-25(30)13-9-23)16-22-6-10-24(11-7-22)29(3,4)5/h6-13,19-21,32H,14-18H2,1-5H3/t20-,21+ |
| Total Energy | -1928.855911 |
| Entropy | 3.443200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1928.854967 |
| Standard InChI Key | InChIKey=RLRWFEWBTQBLME-OYRHEFFESA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)C(=O)c2csc(C[NH](Cc3ccc(F)cc3)Cc4ccc(cc4)C(C)(C)C)n2 |
| SMILES | Fc1ccc(cc1)C[NH](Cc1scc(n1)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)C(C)(C)C |
| Gibbs energy | -1928.957626 |
| Thermal correction to Energy | 0.700306 |
| Thermal correction to Enthalpy | 0.701251 |
| Thermal correction to Gibbs energy | 0.598592 |
