| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(o3)C)C[C@@H]4CCCO4)[O-] |
| Molar mass | 380.1498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07112 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.432029 |
| InChI | InChI=1/C22H22NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19H,3-4,11-12H2,1-2H3/t16-,19+/m0/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1274.254282 |
| Input SMILES | Cc1ccc(o1)[C@@H]1C(=C(C(=O)N1C[C@@H]1CCCO1)[O-])C(=O)c1ccc(cc1)C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C22H22NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19H,3-4,11-12H2,1-2H3/t16-,19+/m0/s1 |
| Total Energy | -1274.229613 |
| Entropy | 2.877109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1274.228668 |
| Standard InChI Key | InChIKey=HHCSGNOAHHZAHV-QFBILLFUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@H](N(C[C@@H]3CCCO3)C(=O)C2=O)c4oc(C)cc4 |
| SMILES | CC1=[CH][CH]=C(O1)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)C)=O |
| Gibbs energy | -1274.314449 |
| Thermal correction to Energy | 0.456698 |
| Thermal correction to Enthalpy | 0.457643 |
| Thermal correction to Gibbs energy | 0.371862 |
