| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(CO)C(=O)OC |
| Molar mass | 395.1607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46461 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.457669 |
| InChI | InChI=1/C22H23N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,25H,12,23H2,1-2H3/t16-,17+,18+,22+/m0/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1329.061616 |
| Input SMILES | COC(=O)[C@]1(CO)[NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H23N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,25H,12,23H2,1-2H3/t16-,17+,18+,22+/m0/s1 |
| Total Energy | -1329.036877 |
| Entropy | 2.777025D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1329.035933 |
| Standard InChI Key | InChIKey=OKSIQMGVZVMKTM-KCXPTXFHSA-N |
| Final Isomeric SMILES | COC(=O)[C@]1(CO)[NH2][C@H]([C]2[CH][CH][CH][CH][C]2C)[C@@H]3[C@@H]1C(=O)N([C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | COC(=O)[C@]1(CO)[NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1329.11873 |
| Thermal correction to Energy | 0.482408 |
| Thermal correction to Enthalpy | 0.483352 |
| Thermal correction to Gibbs energy | 0.400555 |
