| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](NC(=O)N1)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(=O)Nc3ccccc3 |
| Molar mass | 435.25219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45264 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.593129 |
| InChI | InChI=1/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1/f/h27-29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1391.170358 |
| Input SMILES | O=C1NC(=C([C@H](N1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)Nc1ccccc1)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33N3O3/c1-15-20(23(31)28-17-11-9-8-10-12-17)21(29-24(32)27-15)16-13-18(25(2,3)4)22(30)19(14-16)26(5,6)7/h8-14,21,30H,1-7H3,(H,28,31)(H2,27,29,32)/t21-/m1/s1 |
| Total Energy | -1391.140036 |
| Entropy | 3.191716D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.139092 |
| Standard InChI Key | InChIKey=VBNHDUBGEKCAIG-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC1=C([C@H](NC(=O)N1)[C]2[CH][C]([C](O)[C]([CH]2)C(C)(C)C)C(C)(C)C)C(=O)N[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C1NC(=C([C@H](N1)[C]1[CH][C]([C]([C]([CH]1)C(C)(C)C)O)C(C)(C)C)C(=O)N[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1391.234253 |
| Thermal correction to Energy | 0.62345 |
| Thermal correction to Enthalpy | 0.624395 |
| Thermal correction to Gibbs energy | 0.529233 |
