| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cc3c(coc3c(c2oc(=O)c1CCC(=O)N[C@H](CCCNC(=O)N)C(=O)[O-])C)C(C)(C)C |
| Molar mass | 498.22403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6001 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.600877 |
| InChI | InChI=1/C26H32N3O7/c1-13-15(8-9-20(30)29-19(23(31)32)7-6-10-28-25(27)34)24(33)36-22-14(2)21-17(11-16(13)22)18(12-35-21)26(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,29,30)(H3,27,28,34)/t19-/m1/s1/f/h28-29H,27H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1690.122757 |
| Input SMILES | O=C(N[C@@H](C(=O)[O-])CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32N3O7/c1-13-15(8-9-20(30)29-19(23(31)32)7-6-10-28-25(27)34)24(33)36-22-14(2)21-17(11-16(13)22)18(12-35-21)26(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,29,30)(H3,27,28,34)/t19-/m1/s1 |
| Total Energy | -1690.088208 |
| Entropy | 3.616368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1690.087264 |
| Standard InChI Key | InChIKey=JJHLBWVCROOIOP-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[C]2OC=C([C]2[CH][C]3[C]1OC(=O)C(=C3C)CCC(=O)N[C@H](CCCNC(N)=O)[C]([O])[O])C(C)(C)C |
| SMILES | NC(=O)NCCC[C@H]([C]([O])[O])[NH][C](=O)CCC1=C(C)[C]2[C]([C]([C]3[C]([CH]2)[C](=CO3)C(C)(C)C)C)OC1=O |
| Gibbs energy | -1690.195086 |
| Thermal correction to Energy | 0.635426 |
| Thermal correction to Enthalpy | 0.63637 |
| Thermal correction to Gibbs energy | 0.528548 |
