| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@@H](c3ccccc3Cl)NC(=O)N |
| Molar mass | 483.10196 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53345 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.459006 |
| InChI | InChI=1/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1/f/h27-28H,26H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2241.050807 |
| Input SMILES | O=C(Nc1ccccc1Sc1ccccc1)COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)N |
| Number of orbitals | 547 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1 |
| Total Energy | -2241.021791 |
| Entropy | 3.303304D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2241.020847 |
| Standard InChI Key | InChIKey=LDHKKNQNPWPKOC-FQEVSTJZSA-N |
| Final Isomeric SMILES | NC(=O)N[C@@H](CC(=O)OCC(=O)N[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)COC(=O)C[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)NC(=O)N |
| Gibbs energy | -2241.119335 |
| Thermal correction to Energy | 0.488022 |
| Thermal correction to Enthalpy | 0.488966 |
| Thermal correction to Gibbs energy | 0.390478 |
