| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=O)NC[C@@]3(O2)CCC(=O)N(CC3)CC(=O)NC[C@H]4CCCO4 |
| Molar mass | 401.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91604 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.509187 |
| InChI | InChI=1/C21H27N3O5/c25-18(22-12-15-4-3-11-28-15)13-24-10-9-21(8-7-19(24)26)14-23-20(27)16-5-1-2-6-17(16)29-21/h1-2,5-6,15H,3-4,7-14H2,(H,22,25)(H,23,27)/t15-,21-/m1/s1/f/h22-23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1348.159336 |
| Input SMILES | O=C(CN1CC[C@]2(CCC1=O)CNC(=O)c1c(O2)cccc1)NC[C@H]1CCCO1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C21H27N3O5/c25-18(22-12-15-4-3-11-28-15)13-24-10-9-21(8-7-19(24)26)14-23-20(27)16-5-1-2-6-17(16)29-21/h1-2,5-6,15H,3-4,7-14H2,(H,22,25)(H,23,27)/t15-,21-/m1/s1 |
| Total Energy | -1348.135031 |
| Entropy | 2.827134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1348.134087 |
| Standard InChI Key | InChIKey=UWMYUTRLLSBTAK-QVKFZJNVSA-N |
| Final Isomeric SMILES | O=C(CN1CC[C@]2(CCC1=O)CNC(=O)[C]3[CH][CH][CH][CH][C]3O2)NC[C@H]4CCCO4 |
| SMILES | O=C(CN1CC[C@]2(CCC1=O)CNC(=O)[C]1[C]([CH][CH][CH][CH]1)O2)NC[C@H]1CCCO1 |
| Gibbs energy | -1348.218378 |
| Thermal correction to Energy | 0.533491 |
| Thermal correction to Enthalpy | 0.534436 |
| Thermal correction to Gibbs energy | 0.450145 |
