| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C2=C[C@@H]3C[C@@H]4CO[P@@](=O)(N[NH+]4C[C@@H]3C=C2c5ccccc5O)c6ccccc6O)O |
| Molar mass | 503.17359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3046 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.560486 |
| InChI | InChI=1/C28H28N2O5P/c31-25-9-3-1-7-21(25)23-14-18-13-20-17-35-36(34,28-12-6-5-11-27(28)33)29-30(20)16-19(18)15-24(23)22-8-2-4-10-26(22)32/h1-12,14-15,18-20,30-33H,13,16-17H2,(H,29,34)/t18-,19-,20+,36+/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1899.778052 |
| Input SMILES | Oc1ccccc1C1=C[C@H]2C[NH+]3N[P@](=O)(OC[C@H]3C[C@H]2C=C1c1ccccc1O)c1ccccc1O |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H28N2O5P/c31-25-9-3-1-7-21(25)23-14-18-13-20-17-35-36(34,28-12-6-5-11-27(28)33)29-30(20)16-19(18)15-24(23)22-8-2-4-10-26(22)32/h1-12,14-15,18-20,30-33H,13,16-17H2,(H,29,34)/t18-,19-,20+,36+/m0/s1 |
| Total Energy | -1899.749659 |
| Entropy | 3.026799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1899.748715 |
| Standard InChI Key | InChIKey=WNUPZIRJTHWJDG-HALJETCTSA-N |
| Final Isomeric SMILES | Oc1ccccc1C2=C[C@@H]3C[C@@H]4CO[P@@](=O)(N[NH]4C[C@@H]3C=C2c5ccccc5O)c6ccccc6O |
| SMILES | Oc1ccccc1C1=C[C@H]2C[N@@H]3N[P@](=O)(OC[C@H]3C[C@H]2C=C1c1ccccc1O)c1ccccc1O |
| Gibbs energy | -1899.838959 |
| Thermal correction to Energy | 0.588878 |
| Thermal correction to Enthalpy | 0.589822 |
| Thermal correction to Gibbs energy | 0.499578 |
