| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)c3ccccc3)[C@@]4(N1)c5ccccc5N(C4=O)CC(=O)Nc6ccccc6 |
| Molar mass | 480.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15522 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.513756 |
| InChI | InChI=1/C28H24N4O4/c1-17-23-24(26(35)32(25(23)34)19-12-6-3-7-13-19)28(30-17)20-14-8-9-15-21(20)31(27(28)36)16-22(33)29-18-10-4-2-5-11-18/h2-15,17,23-24,30H,16H2,1H3,(H,29,33)/t17-,23+,24+,28+/m1/s1/f/h29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1591.088326 |
| Input SMILES | O=C(CN1c2ccccc2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)c1ccccc1)C)Nc1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C28H24N4O4/c1-17-23-24(26(35)32(25(23)34)19-12-6-3-7-13-19)28(30-17)20-14-8-9-15-21(20)31(27(28)36)16-22(33)29-18-10-4-2-5-11-18/h2-15,17,23-24,30H,16H2,1H3,(H,29,33)/t17-,23+,24+,28+/m1/s1 |
| Total Energy | -1591.060702 |
| Entropy | 3.029851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.059758 |
| Standard InChI Key | InChIKey=JSKMWQSYXRZEPS-JWHHMDNQSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@]2([C]3[CH][CH][CH][CH][C]3N(CC(=O)N[C]4[CH][CH][CH][CH][CH]4)C2=O)[C@H]5[C@H]1C(=O)N([C]6[CH][CH][CH][CH][CH]6)C5=O |
| SMILES | O=C(CN1[C]2[CH][CH][CH][CH][C]2[C@]2(C1=O)N[C@@H]([C@H]1[C@H]2C(=O)N(C1=O)[C]1[CH][CH][CH][CH][CH]1)C)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1591.150093 |
| Thermal correction to Energy | 0.541379 |
| Thermal correction to Enthalpy | 0.542324 |
| Thermal correction to Gibbs energy | 0.451988 |
