| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)[C@@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)[N+](=O)[O-])O)C(=O)C2 |
| Molar mass | 485.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57044 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.548539 |
| InChI | InChI=1/C28H27N3O5/c1-2-13-36-20-10-7-17(8-11-20)19-14-23-27(26(33)16-19)28(30-22-6-4-3-5-21(22)29-23)18-9-12-25(32)24(15-18)31(34)35/h3-12,15,19,28-30,32H,2,13-14,16H2,1H3/t19-,28-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1613.024109 |
| Input SMILES | CCCOc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)[N+](=O)[O-])O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27N3O5/c1-2-13-36-20-10-7-17(8-11-20)19-14-23-27(26(33)16-19)28(30-22-6-4-3-5-21(22)29-23)18-9-12-25(32)24(15-18)31(34)35/h3-12,15,19,28-30,32H,2,13-14,16H2,1H3/t19-,28-/m1/s1 |
| Total Energy | -1612.995062 |
| Entropy | 3.165118D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.994118 |
| Standard InChI Key | InChIKey=QIIMVWGHLSNHOS-WHLCRQNOSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][C](O)[C]([CH]5)N([O])[O] |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])O |
| Gibbs energy | -1613.088486 |
| Thermal correction to Energy | 0.577586 |
| Thermal correction to Enthalpy | 0.578531 |
| Thermal correction to Gibbs energy | 0.484162 |
