| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@@H](CCC(=O)N/N=C\c2ccc(o2)c3cccc(c3)C(=O)C)O |
| Molar mass | 434.18417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67629 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.505857 |
| InChI | InChI=1/C25H26N2O5/c1-3-31-21-9-7-18(8-10-21)23(29)12-14-25(30)27-26-16-22-11-13-24(32-22)20-6-4-5-19(15-20)17(2)28/h4-11,13,15-16,23,29H,3,12,14H2,1-2H3,(H,27,30)/b26-16-/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1444.509224 |
| Input SMILES | CCOc1ccc(cc1)[C@@H](CCC(=O)N/N=C\c1ccc(o1)c1cccc(c1)C(=O)C)O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H26N2O5/c1-3-31-21-9-7-18(8-10-21)23(29)12-14-25(30)27-26-16-22-11-13-24(32-22)20-6-4-5-19(15-20)17(2)28/h4-11,13,15-16,23,29H,3,12,14H2,1-2H3,(H,27,30)/b26-16-/t23-/m1/s1 |
| Total Energy | -1444.480422 |
| Entropy | 3.193762D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.479477 |
| Standard InChI Key | InChIKey=BTOPIPAYZRQWRR-IPLHSMHLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@H](O)CCC(=O)N\N=C/c2oc(cc2)[C]3[CH][CH][CH][C]([CH]3)C(C)=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H](CCC(=O)N/N=C\C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)C(=O)C)O |
| Gibbs energy | -1444.574699 |
| Thermal correction to Energy | 0.53466 |
| Thermal correction to Enthalpy | 0.535604 |
| Thermal correction to Gibbs energy | 0.440383 |
