| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1NC(=O)C(=O)N[C@H](C)c2cccc(c2)OC(C)C)C(=O)NC |
| Molar mass | 397.20016 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93862 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.500048 |
| InChI | InChI=1/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1/f/h23-25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1311.193779 |
| Input SMILES | CNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)N[C@@H](c1cccc(c1)OC(C)C)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1 |
| Total Energy | -1311.165828 |
| Entropy | 3.100721D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1311.164884 |
| Standard InChI Key | InChIKey=UMOPDEFCHHWPTN-OAHLLOKOSA-N |
| Final Isomeric SMILES | CNC(=O)[C]1[CH][CH][C](NC(=O)C(=O)N[C@H](C)[C]2[CH][CH][CH][C]([CH]2)OC(C)C)[C](C)[CH]1 |
| SMILES | CNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]([NH][C@@H]([C]1[CH][CH][CH][C]([CH]1)OC(C)C)C)=O |
| Gibbs energy | -1311.257332 |
| Thermal correction to Energy | 0.527999 |
| Thermal correction to Enthalpy | 0.528943 |
| Thermal correction to Gibbs energy | 0.436495 |
