| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc(=O)oc2cc1C)COC(=O)c3ccccc3OCC(=O)N |
| Molar mass | 381.12124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58351 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.395867 |
| InChI | InChI=1/C21H19NO6/c1-12-7-16-14(9-20(24)28-18(16)8-13(12)2)10-27-21(25)15-5-3-4-6-17(15)26-11-19(22)23/h3-9H,10-11H2,1-2H3,(H2,22,23)/f/h22H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1309.584191 |
| Input SMILES | NC(=O)COc1ccccc1C(=O)OCc1cc(=O)oc2c1cc(C)c(c2)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C21H19NO6/c1-12-7-16-14(9-20(24)28-18(16)8-13(12)2)10-27-21(25)15-5-3-4-6-17(15)26-11-19(22)23/h3-9H,10-11H2,1-2H3,(H2,22,23) |
| Total Energy | -1309.560147 |
| Entropy | 2.765018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1309.559203 |
| Standard InChI Key | InChIKey=BAUBMZCKLXRKJK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2OC(=O)C=C(COC(=O)[C]3[CH][CH][CH][CH][C]3OCC(N)=O)[C]2[CH][C]1C |
| SMILES | O=C1C=C(COC(=O)[C]2[CH][CH][CH][CH][C]2OC[C]([NH2])=O)[C]2[C]([CH][C]([C]([CH]2)C)C)O1 |
| Gibbs energy | -1309.641642 |
| Thermal correction to Energy | 0.419911 |
| Thermal correction to Enthalpy | 0.420855 |
| Thermal correction to Gibbs energy | 0.338417 |
