| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)NC(=O)[C@@H](c1ccc(cc1)C)N(c2cc(cc(c2)C)C)C(=O)CNC(=O)c3cccs3 |
| Molar mass | 505.23991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53209 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.633998 |
| InChI | InChI=1/C29H35N3O3S/c1-7-29(5,6)31-28(35)26(22-12-10-19(2)11-13-22)32(23-16-20(3)15-21(4)17-23)25(33)18-30-27(34)24-9-8-14-36-24/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35)/t26-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1903.433711 |
| Input SMILES | CCC(NC(=O)[C@H](N(c1cc(C)cc(c1)C)C(=O)CNC(=O)c1cccs1)c1ccc(cc1)C)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H35N3O3S/c1-7-29(5,6)31-28(35)26(22-12-10-19(2)11-13-22)32(23-16-20(3)15-21(4)17-23)25(33)18-30-27(34)24-9-8-14-36-24/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35)/t26-/m1/s1 |
| Total Energy | -1903.39766 |
| Entropy | 3.836827D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.396716 |
| Standard InChI Key | InChIKey=LYYIWLNGZAXZOF-AREMUKBSSA-N |
| Final Isomeric SMILES | CCC(C)(C)NC(=O)[C@H](N(C(=O)CNC(=O)c1sccc1)c2cc(C)cc(C)c2)c3ccc(C)cc3 |
| SMILES | CCC(NC(=O)[C@H](N(c1cc(C)cc(c1)C)C(=O)CNC(=O)c1cccs1)c1ccc(cc1)C)(C)C |
| Gibbs energy | -1903.511111 |
| Thermal correction to Energy | 0.670048 |
| Thermal correction to Enthalpy | 0.670992 |
| Thermal correction to Gibbs energy | 0.556597 |
