| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(o1)C)C(=O)N2CCN(CC2)C(=O)Nc3ccccc3N(C)c4ccccc4 |
| Molar mass | 432.21614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66733 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.536276 |
| InChI | InChI=1/C25H28N4O3/c1-18-17-21(19(2)32-18)24(30)28-13-15-29(16-14-28)25(31)26-22-11-7-8-12-23(22)27(3)20-9-5-4-6-10-20/h4-12,17H,13-16H2,1-3H3,(H,26,31)/f/h26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1404.879739 |
| Input SMILES | O=C(N1CCN(CC1)C(=O)c1cc(oc1C)C)Nc1ccccc1N(c1ccccc1)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N4O3/c1-18-17-21(19(2)32-18)24(30)28-13-15-29(16-14-28)25(31)26-22-11-7-8-12-23(22)27(3)20-9-5-4-6-10-20/h4-12,17H,13-16H2,1-3H3,(H,26,31) |
| Total Energy | -1404.852109 |
| Entropy | 3.087506D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.851165 |
| Standard InChI Key | InChIKey=ZNKIHRLNGVVUOC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN([C]1[CH][CH][CH][CH][CH]1)[C]2[CH][CH][CH][CH][C]2NC(=O)N3CCN(CC3)C(=O)c4cc(C)oc4C |
| SMILES | O=C(N1CCN(CC1)C(=O)[C]1[CH]=C(OC=1C)C)N[C]1[CH][CH][CH][CH][C]1N([C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1404.943219 |
| Thermal correction to Energy | 0.563906 |
| Thermal correction to Enthalpy | 0.564851 |
| Thermal correction to Gibbs energy | 0.472796 |
