| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(Oc4cccc(CN(CCOc1ccccc1)c3nc2ccccc2o3)c4)C(O)=O |
| Molar mass | 446.18417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29454 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.51504 |
| InChI | InChI=1/C26H26N2O5/c1-26(2,24(29)30)33-21-12-8-9-19(17-21)18-28(15-16-31-20-10-4-3-5-11-20)25-27-22-13-6-7-14-23(22)32-25/h3-14,17H,15-16,18H2,1-2H3,(H,29,30)/f/h29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1482.422618 |
| Input SMILES | OC(=O)C(Oc1cccc(c1)CN(c1nc2c(o1)cccc2)CCOc1ccccc1)(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26N2O5/c1-26(2,24(29)30)33-21-12-8-9-19(17-21)18-28(15-16-31-20-10-4-3-5-11-20)25-27-22-13-6-7-14-23(22)32-25/h3-14,17H,15-16,18H2,1-2H3,(H,29,30) |
| Total Energy | -1482.395216 |
| Entropy | 3.130538D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.394272 |
| Standard InChI Key | InChIKey=BAUUYHPDJJBWOY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(O[C]1[CH][CH][CH][C]([CH]1)CN(CCO[C]2[CH][CH][CH][CH][CH]2)[C]3[N][C]4[CH][CH][CH][CH][C]4O3)C(O)=O |
| SMILES | OC(=O)C(O[C]1[CH][CH][CH][C]([CH]1)CN([C]1[N][C]2[C]([CH][CH][CH][CH]2)O1)CCO[C]1[CH][CH][CH][CH][CH]1)(C)C |
| Gibbs energy | -1482.487609 |
| Thermal correction to Energy | 0.542442 |
| Thermal correction to Enthalpy | 0.543386 |
| Thermal correction to Gibbs energy | 0.450049 |
