| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C)C)N(C)C(=O)C[C@@H]3C(=O)NC(=O)N3 |
| Molar mass | 436.21106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45046 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.532147 |
| InChI | InChI=1/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1/f/h25-27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1441.965894 |
| Input SMILES | O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H28N4O4/c1-14(2)16-9-11-18(12-10-16)25-23(31)21(17-7-5-15(3)6-8-17)28(4)20(29)13-19-22(30)27-24(32)26-19/h5-12,14,19,21H,13H2,1-4H3,(H,25,31)(H2,26,27,30,32)/t19-,21-/m1/s1 |
| Total Energy | -1441.93622 |
| Entropy | 3.320141D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.935276 |
| Standard InChI Key | InChIKey=GLWGJCUXGZOPST-TZIWHRDSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C)C(=O)C[C@H]2NC(=O)NC2=O)C(=O)N[C]3[CH][CH][C]([CH][CH]3)C(C)C |
| SMILES | O=C1NC(=O)[C@H](N1)CC(=O)N([C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1442.034266 |
| Thermal correction to Energy | 0.561821 |
| Thermal correction to Enthalpy | 0.562765 |
| Thermal correction to Gibbs energy | 0.463775 |
