| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(c1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CCSC)C(=O)N(C4=O)C5CCCCCC5 |
| Molar mass | 475.16964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45454 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.555036 |
| InChI | InChI=1/C24H30ClN3O3S/c1-13-11-15-20(16(25)12-13)26-23(31)24(15)19-18(17(27-24)9-10-32-2)21(29)28(22(19)30)14-7-5-3-4-6-8-14/h11-12,14,17-19,27H,3-10H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2170.755755 |
| Input SMILES | CSCC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cc(C)cc1Cl |
| Number of orbitals | 548 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H30ClN3O3S/c1-13-11-15-20(16(25)12-13)26-23(31)24(15)19-18(17(27-24)9-10-32-2)21(29)28(22(19)30)14-7-5-3-4-6-8-14/h11-12,14,17-19,27H,3-10H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1 |
| Total Energy | -2170.726666 |
| Entropy | 3.145296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2170.725721 |
| Standard InChI Key | InChIKey=IJUXZXBGFVOQSS-UAKAABGRSA-N |
| Final Isomeric SMILES | CSCC[C@@H]1N[C@]2([C]3[CH][C](C)[CH][C](Cl)[C]3NC2=O)[C@H]4[C@@H]1C(=O)N(C5CCCCCC5)C4=O |
| SMILES | CSCC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)N[C]1[C]2[CH][C]([CH][C]1Cl)C |
| Gibbs energy | -2170.819498 |
| Thermal correction to Energy | 0.584126 |
| Thermal correction to Enthalpy | 0.58507 |
| Thermal correction to Gibbs energy | 0.491294 |
