| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCCCC1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H]4c5ccccc5CCO4 |
| Molar mass | 454.30697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06161 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.702037 |
| InChI | InChI=1/C27H40N3O3/c1-26(10-5-2-6-11-26)25(32)30-18-22(27(19-30)12-14-28-15-13-27)24(31)29-17-23-21-8-4-3-7-20(21)9-16-33-23/h3-4,7-8,22-23H,2,5-6,9-19,28H2,1H3,(H,29,31)/t22-,23-/m1/s1/f/h29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1432.813441 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)C1(C)CCCCC1)NC[C@H]1OCCc2c1cccc2 |
| Number of orbitals | 575 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H40N3O3/c1-26(10-5-2-6-11-26)25(32)30-18-22(27(19-30)12-14-28-15-13-27)24(31)29-17-23-21-8-4-3-7-20(21)9-16-33-23/h3-4,7-8,22-23H,2,5-6,9-19,28H2,1H3,(H,29,31)/t22-,23-/m1/s1 |
| Total Energy | -1432.785148 |
| Entropy | 3.083515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1432.784204 |
| Standard InChI Key | InChIKey=GTXFORZNXGTXQS-DHIUTWEWSA-N |
| Final Isomeric SMILES | CC1(CCCCC1)C(=O)N2C[C@H](C(=O)NC[C@H]3OCC[C]4[CH][CH][CH][CH][C]34)C5(CC[NH2]CC5)C2 |
| SMILES | O=C(C1(C)CCCCC1)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C@H]1OCC[C]2[C]1[CH][CH][CH][CH]2)=O |
| Gibbs energy | -1432.876139 |
| Thermal correction to Energy | 0.730331 |
| Thermal correction to Enthalpy | 0.731275 |
| Thermal correction to Gibbs energy | 0.63934 |
