| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC1=C[C@H]2C[C@@H]3CO[P@@](=O)(N[NH+]3C[C@@H]2C=C1c4ccccc4O)c5ccccc5O |
| Molar mass | 455.17359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23058 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.534233 |
| InChI | InChI=1/C24H28N2O5P/c1-2-30-23-13-16-11-18-15-31-32(29,24-10-6-5-9-22(24)28)25-26(18)14-17(16)12-20(23)19-7-3-4-8-21(19)27/h3-10,12-13,16-18,26-28H,2,11,14-15H2,1H3,(H,25,29)/t16-,17+,18-,32-/m1/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1748.303841 |
| Input SMILES | CCOC1=C[C@H]2C[C@@H]3CO[P@@](=O)(N[NH+]3C[C@@H]2C=C1c1ccccc1O)c1ccccc1O |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H28N2O5P/c1-2-30-23-13-16-11-18-15-31-32(29,24-10-6-5-9-22(24)28)25-26(18)14-17(16)12-20(23)19-7-3-4-8-21(19)27/h3-10,12-13,16-18,26-28H,2,11,14-15H2,1H3,(H,25,29)/t16-,17+,18-,32-/m1/s1 |
| Total Energy | -1748.276789 |
| Entropy | 2.934194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.275845 |
| Standard InChI Key | InChIKey=KLODOYIQVATEIF-FMBWJVOJSA-N |
| Final Isomeric SMILES | CCOC1=C[C@H]2C[C@@H]3CO[P@@](=O)(N[NH]3C[C@@H]2C=C1[C]4[CH][CH][CH][CH][C]4O)[C]5[CH][CH][CH][CH][C]5O |
| SMILES | CCOC1=C[C@H]2C[C@@H]3CO[P@@](=O)(N[N@H]3C[C@@H]2C=C1[C]1[CH][CH][CH][CH][C]1O)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1748.363328 |
| Thermal correction to Energy | 0.561284 |
| Thermal correction to Enthalpy | 0.562229 |
| Thermal correction to Gibbs energy | 0.474745 |
