| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOP(=O)(c1c(oc(n1)c2ccc(cc2)C)NNC(=O)c3cc(=O)c4cc(ccc4o3)C)OCC |
| Molar mass | 511.15084 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66513 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.522739 |
| InChI | InChI=1/C25H26N3O7P/c1-5-32-36(31,33-6-2)25-24(35-23(26-25)17-10-7-15(3)8-11-17)28-27-22(30)21-14-19(29)18-13-16(4)9-12-20(18)34-21/h7-14,28H,5-6H2,1-4H3,(H,27,30)/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1989.502993 |
| Input SMILES | CCOP(=O)(c1nc(oc1NNC(=O)c1cc(=O)c2c(o1)ccc(c2)C)c1ccc(cc1)C)OCC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C25H26N3O7P/c1-5-32-36(31,33-6-2)25-24(35-23(26-25)17-10-7-15(3)8-11-17)28-27-22(30)21-14-19(29)18-13-16(4)9-12-20(18)34-21/h7-14,28H,5-6H2,1-4H3,(H,27,30) |
| Total Energy | -1989.469474 |
| Entropy | 3.635150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.46853 |
| Standard InChI Key | InChIKey=HTEGWFVELFEUNQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[P](=O)(OCC)c1nc(oc1NNC(=O)C2=CC(=O)c3cc(C)ccc3O2)c4ccc(C)cc4 |
| SMILES | CCOP(=O)(c1nc(oc1NNC(=O)c1cc(=O)c2c(o1)ccc(c2)C)c1ccc(cc1)C)OCC |
| Gibbs energy | -1989.576912 |
| Thermal correction to Energy | 0.556257 |
| Thermal correction to Enthalpy | 0.557201 |
| Thermal correction to Gibbs energy | 0.448819 |
