| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(C)(C)C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)[C@H](C(C)C)Oc3ccccc3 |
| Molar mass | 444.32262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62026 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.710889 |
| InChI | InChI=1/C26H42N3O3/c1-18(2)22(32-20-10-8-7-9-11-20)24(31)29-16-21(23(30)28-19(3)25(4,5)6)26(17-29)12-14-27-15-13-26/h7-11,18-19,21-22H,12-17,27H2,1-6H3,(H,28,30)/t19-,21+,22-/m0/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1396.0825 |
| Input SMILES | CC([C@@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](C(C)(C)C)C)Oc1ccccc1)C |
| Number of orbitals | 564 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C26H42N3O3/c1-18(2)22(32-20-10-8-7-9-11-20)24(31)29-16-21(23(30)28-19(3)25(4,5)6)26(17-29)12-14-27-15-13-26/h7-11,18-19,21-22H,12-17,27H2,1-6H3,(H,28,30)/t19-,21+,22-/m0/s1 |
| Total Energy | -1396.051092 |
| Entropy | 3.269260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1396.050148 |
| Standard InChI Key | InChIKey=NPQSEEDHGIJZLD-NNWRFLSQSA-N |
| Final Isomeric SMILES | CC(C)[C@H](O[C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CC([C@@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH][C@H](C(C)(C)C)C)=O)O[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1396.147621 |
| Thermal correction to Energy | 0.742297 |
| Thermal correction to Enthalpy | 0.743241 |
| Thermal correction to Gibbs energy | 0.645768 |
