| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])OC(=O)CNC(=O)c3ccccc3 |
| Molar mass | 511.0379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65807 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.411449 |
| InChI | InChI=1/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4063.403036 |
| Input SMILES | O=C(O[C@H](C(=O)Nc1ccc(cc1Br)[N+](=O)[O-])c1ccccc1)CNC(=O)c1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1 |
| Total Energy | -4063.375383 |
| Entropy | 3.208352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4063.374438 |
| Standard InChI Key | InChIKey=ZYDRJRRWRYRYLG-NRFANRHFSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](NC(=O)[C@@H](OC(=O)CNC(=O)[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)[C](Br)[CH]1 |
| SMILES | O=C(O[C@H](C(=O)N[C]1[CH][CH][C]([CH][C]1Br)[N]([O])[O])[C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -4063.470095 |
| Thermal correction to Energy | 0.439102 |
| Thermal correction to Enthalpy | 0.440046 |
| Thermal correction to Gibbs energy | 0.34439 |
