| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N\2C(=O)[C@H](S/C2=C(\C#N)/C(=O)N[C@@H](C)c3ccccc3)Cc4cccc(c4)Cl |
| Molar mass | 515.14343 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20474 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.524916 |
| InChI | InChI=1/C29H26ClN3O2S/c1-3-20-12-14-24(15-13-20)33-28(35)26(17-21-8-7-11-23(30)16-21)36-29(33)25(18-31)27(34)32-19(2)22-9-5-4-6-10-22/h4-16,19,26H,3,17H2,1-2H3,(H,32,34)/b29-25+/t19-,26+/m0/s1/f/h32H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2282.893344 |
| Input SMILES | CCc1ccc(cc1)N1C(=O)[C@H](S/C/1=C(/C(=O)N[C@H](c1ccccc1)C)\C#N)Cc1cccc(c1)Cl |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26ClN3O2S/c1-3-20-12-14-24(15-13-20)33-28(35)26(17-21-8-7-11-23(30)16-21)36-29(33)25(18-31)27(34)32-19(2)22-9-5-4-6-10-22/h4-16,19,26H,3,17H2,1-2H3,(H,32,34)/b29-25+/t19-,26+/m0/s1 |
| Total Energy | -2282.861568 |
| Entropy | 3.485460D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2282.860624 |
| Standard InChI Key | InChIKey=CUPGNUVQEYCNHO-XJHASQEKSA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)N\2C(=O)[C@@H](Cc3cccc(Cl)c3)SC2=C(C#N)/C(=O)N[C@@H](C)c4ccccc4 |
| SMILES | CCc1ccc(cc1)N1C(=O)[C@H](S/C/1=C(/C(=O)N[C@H](c1ccccc1)C)\C#N)Cc1cccc(c1)Cl |
| Gibbs energy | -2282.964543 |
| Thermal correction to Energy | 0.556692 |
| Thermal correction to Enthalpy | 0.557636 |
| Thermal correction to Gibbs energy | 0.453718 |
