| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CC(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@H](C)CCCC(C)(C)O |
| Molar mass | 444.32262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04719 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.711345 |
| InChI | InChI=1/C26H42N3O3/c1-19-7-9-21(10-8-19)16-23(30)29-17-22(26(18-29)12-14-27-15-13-26)24(31)28-20(2)6-5-11-25(3,4)32/h7-10,20,22,32H,5-6,11-18,27H2,1-4H3,(H,28,31)/t20-,22+/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1396.118967 |
| Input SMILES | C[C@@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccc(cc1)C)CCCC(O)(C)C |
| Number of orbitals | 564 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C26H42N3O3/c1-19-7-9-21(10-8-19)16-23(30)29-17-22(26(18-29)12-14-27-15-13-26)24(31)28-20(2)6-5-11-25(3,4)32/h7-10,20,22,32H,5-6,11-18,27H2,1-4H3,(H,28,31)/t20-,22+/m1/s1 |
| Total Energy | -1396.087283 |
| Entropy | 3.315076D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1396.086338 |
| Standard InChI Key | InChIKey=TXODZMJATTWGSA-IRLDBZIGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CC(=O)N2C[C@@H](C(=O)N[C@H](C)CCCC(C)(C)O)C3(CC[NH2]CC3)C2 |
| SMILES | C[C@@H](NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)C[C]1[CH][CH][C]([CH][CH]1)C)CCCC(O)(C)C |
| Gibbs energy | -1396.185177 |
| Thermal correction to Energy | 0.743029 |
| Thermal correction to Enthalpy | 0.743973 |
| Thermal correction to Gibbs energy | 0.645135 |
