| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c5cccc(c5)[N+](=O)[O-])C(=O)[O-] |
| Molar mass | 440.12465 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.76499 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.417037 |
| InChI | InChI=1/C25H18N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2/t21-,23-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1494.368801 |
| Input SMILES | [O-]C(=O)[C@@H]1Cc2c([C@@H](N1C(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1 |
| Number of orbitals | 531 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H18N3O5/c29-24(15-7-2-1-3-8-15)27-21(25(30)31)14-19-18-11-4-5-12-20(18)26-22(19)23(27)16-9-6-10-17(13-16)28(32)33/h1-13,21,23,26H,14H2/t21-,23-/m0/s1 |
| Total Energy | -1494.344204 |
| Entropy | 2.776455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1494.34326 |
| Standard InChI Key | InChIKey=YPWVRLXIJOWGJL-GMAHTHKFSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H]1CC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])N1C(=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N1[C@@H](C[C]2=C([C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])N[C]1[C]2[CH][CH][CH][CH]1)[C]([O])[O])[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1494.42604 |
| Thermal correction to Energy | 0.441634 |
| Thermal correction to Enthalpy | 0.442578 |
| Thermal correction to Gibbs energy | 0.359799 |
