| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1c2ccc(c(c2OC(=O)[C@@H]1CC(=O)NCCC3=c4ccccc4=[NH+]C3)O)O |
| Molar mass | 395.1607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.76688 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.455981 |
| InChI | InChI=1/C22H23N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,24-25,27H,8-11H2,1H3,(H,23,26)/t12-,16-/m1/s1/f/h23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1329.085526 |
| Input SMILES | O=C(C[C@H]1C(=O)Oc2c([C@H]1C)ccc(c2O)O)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H23N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,24-25,27H,8-11H2,1H3,(H,23,26)/t12-,16-/m1/s1 |
| Total Energy | -1329.061187 |
| Entropy | 2.734295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1329.060243 |
| Standard InChI Key | InChIKey=ZYDOHZNBLMMXTG-MLGOLLRUSA-N |
| Final Isomeric SMILES | C[C@@H]1[C]2[CH][CH][C](O)[C](O)[C]2OC(=O)[C@@H]1CC(=O)NCCC3=C4C=CC=C[C]4NC3 |
| SMILES | O=C(C[C@H]1C(=O)O[C]2[C]([CH][CH][C]([C]2O)O)[C@H]1C)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1329.141766 |
| Thermal correction to Energy | 0.48032 |
| Thermal correction to Enthalpy | 0.481265 |
| Thermal correction to Gibbs energy | 0.399742 |
