| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CCO)c1ccc(cc1)N2C(=O)/C(=C\c3c4ccccc4cc5c3cccc5)/C(=NC2=O)O |
| Molar mass | 479.18451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.44281 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.522963 |
| InChI | InChI=1/C29H25N3O4/c1-2-31(15-16-33)21-11-13-22(14-12-21)32-28(35)26(27(34)30-29(32)36)18-25-23-9-5-3-7-19(23)17-20-8-4-6-10-24(20)25/h3-14,17-18,33H,2,15-16H2,1H3,(H,30,34,36)/b26-18-/f/h34H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1575.021251 |
| Input SMILES | OCCN(c1ccc(cc1)N1C(=O)N=C(/C(=C/c2c3ccccc3cc3c2cccc3)/C1=O)O)CC |
| Number of orbitals | 590 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H25N3O4/c1-2-31(15-16-33)21-11-13-22(14-12-21)32-28(35)26(27(34)30-29(32)36)18-25-23-9-5-3-7-19(23)17-20-8-4-6-10-24(20)25/h3-14,17-18,33H,2,15-16H2,1H3,(H,30,34,36)/b26-18- |
| Total Energy | -1574.992231 |
| Entropy | 3.172799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1574.991286 |
| Standard InChI Key | InChIKey=XMXVKPZOLGNJED-ITYLOYPMSA-N |
| Final Isomeric SMILES | CCN(CCO)c1ccc(cc1)N2C(=O)N=C(O)\C(=C\c3c4ccccc4cc5ccccc35)C2=O |
| SMILES | OCCN(c1ccc(cc1)N1C(=O)N=C(/C(=C/c2c3ccccc3cc3c2cccc3)/C1=O)O)CC |
| Gibbs energy | -1575.085883 |
| Thermal correction to Energy | 0.551984 |
| Thermal correction to Enthalpy | 0.552928 |
| Thermal correction to Gibbs energy | 0.458331 |
