| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1NC(=O)COc3ccc4c(c3)CCC(=O)N4)O[C@@H](C2)C |
| Molar mass | 396.16852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01045 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.465833 |
| InChI | InChI=1/C22H24N2O5/c1-3-27-20-10-15-8-13(2)29-19(15)11-18(20)24-22(26)12-28-16-5-6-17-14(9-16)4-7-21(25)23-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,23,25)(H,24,26)/t13-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1329.85164 |
| Input SMILES | CCOc1cc2C[C@H](Oc2cc1NC(=O)COc1ccc2c(c1)CCC(=O)N2)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H24N2O5/c1-3-27-20-10-15-8-13(2)29-19(15)11-18(20)24-22(26)12-28-16-5-6-17-14(9-16)4-7-21(25)23-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,23,25)(H,24,26)/t13-/m1/s1 |
| Total Energy | -1329.827365 |
| Entropy | 2.793124D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1329.826421 |
| Standard InChI Key | InChIKey=CSPOJZXBQVZKHO-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2C[C@@H](C)O[C]2[CH][C]1NC(=O)CO[C]3[CH][CH][C]4NC(=O)CC[C]4[CH]3 |
| SMILES | CCO[C]1[CH][C]2[C]([CH][C]1NC(=O)CO[C]1[CH][CH][C]3[C]([CH]1)CCC(=O)N3)O[C@@H](C2)C |
| Gibbs energy | -1329.909698 |
| Thermal correction to Energy | 0.490108 |
| Thermal correction to Enthalpy | 0.491052 |
| Thermal correction to Gibbs energy | 0.407776 |
