| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)C(=O)c2ccc(cc2)C34C(NC(=O)N3)(NC(=O)N4)c5ccccc5 |
| Molar mass | 426.13281 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95059 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.413993 |
| InChI | InChI=1/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32)/t23-,24+/f/h25-28H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1436.235566 |
| Input SMILES | O=C1NC2(C(N1)(NC(=O)N2)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 |
| Number of orbitals | 516 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32)/t23-,24+ |
| Total Energy | -1436.211621 |
| Entropy | 2.764649D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1436.210677 |
| Standard InChI Key | InChIKey=JGNSQMYEUVMAEK-PSWAGMNNSA-N |
| Final Isomeric SMILES | O=C1N[C@]2(NC(=O)N[C@]2(N1)[C]3[CH][CH][C]([CH][CH]3)C(=O)C(=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1N[C@@]2([C@](N1)(NC(=O)N2)[C]1[CH][CH][C]([CH][CH]1)C(=O)C(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1436.293105 |
| Thermal correction to Energy | 0.437938 |
| Thermal correction to Enthalpy | 0.438882 |
| Thermal correction to Gibbs energy | 0.356454 |
