| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NC(=O)[C@H](C)OC(=O)CN2C(=O)[C@@]3(C[C@@H](CC(C3)(C)C)C)NC2=O)C |
| Molar mass | 457.25767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.44938 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.620569 |
| InChI | InChI=1/C25H35N3O5/c1-14-8-16(3)20(17(4)9-14)26-21(30)18(5)33-19(29)12-28-22(31)25(27-23(28)32)11-15(2)10-24(6,7)13-25/h8-9,15,18H,10-13H2,1-7H3,(H,26,30)(H,27,32)/t15-,18+,25+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1504.259267 |
| Input SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)C[C@H](C)CC(C2)(C)C)O[C@H](C(=O)Nc1c(C)cc(cc1C)C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C25H35N3O5/c1-14-8-16(3)20(17(4)9-14)26-21(30)18(5)33-19(29)12-28-22(31)25(27-23(28)32)11-15(2)10-24(6,7)13-25/h8-9,15,18H,10-13H2,1-7H3,(H,26,30)(H,27,32)/t15-,18+,25+/m1/s1 |
| Total Energy | -1504.226604 |
| Entropy | 3.445112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1504.22566 |
| Standard InChI Key | InChIKey=VAKSCHXTODWFKT-DZQNVJDRSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)[C](C)[CH]1 |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)C[C@H](C)CC(C2)(C)C)O[C@H](C(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C)C |
| Gibbs energy | -1504.328376 |
| Thermal correction to Energy | 0.653233 |
| Thermal correction to Enthalpy | 0.654177 |
| Thermal correction to Gibbs energy | 0.551461 |
