| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO[P@](=O)(c1ccccc1NCCNc2ccccc2[P@](=O)([O-])OCC)[O-] |
| Molar mass | 426.11096 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22379 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.443648 |
| InChI | InChI=1/C18H24N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1934.860994 |
| Input SMILES | CCO[P@](=O)(c1ccccc1NCCNc1ccccc1[P@@](=O)(OCC)[O-])[O-] |
| Number of orbitals | 476 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C18H24N2O6P2/c1-3-25-27(21,22)17-11-7-5-9-15(17)19-13-14-20-16-10-6-8-12-18(16)28(23,24)26-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3 |
| Total Energy | -1934.833559 |
| Entropy | 3.116753D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1934.832615 |
| Standard InChI Key | InChIKey=HNSCUQMPHRISGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[P]([O])(=O)[C]1[CH][CH][CH][CH][C]1NCCN[C]2[CH][CH][CH][CH][C]2[P]([O])(=O)OCC |
| SMILES | CCO[P@]([O])(=O)[C]1[CH][CH][CH][CH][C]1NCCN[C]1[CH][CH][CH][CH][C]1[P@@]([O])(=O)OCC |
| Gibbs energy | -1934.925541 |
| Thermal correction to Energy | 0.471083 |
| Thermal correction to Enthalpy | 0.472027 |
| Thermal correction to Gibbs energy | 0.379101 |
