| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1O)[C@@H]2CC(=N[C@H]([NH2+]2)c3ccc(cc3)C(=O)OC)c4cccc(c4)Br |
| Molar mass | 509.10759 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67739 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.516459 |
| InChI | InChI=1/C26H26BrN2O4/c1-3-33-23-9-5-8-20(24(23)30)22-15-21(18-6-4-7-19(27)14-18)28-25(29-22)16-10-12-17(13-11-16)26(31)32-2/h4-14,22,25,30H,3,15,29H2,1-2H3/t22-,25+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -3977.256555 |
| Input SMILES | CCOc1cccc(c1O)[C@@H]1CC(=N[C@H]([NH2+]1)c1ccc(cc1)C(=O)OC)c1cccc(c1)Br |
| Number of orbitals | 562 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H26BrN2O4/c1-3-33-23-9-5-8-20(24(23)30)22-15-21(18-6-4-7-19(27)14-18)28-25(29-22)16-10-12-17(13-11-16)26(31)32-2/h4-14,22,25,30H,3,15,29H2,1-2H3/t22-,25+/m0/s1 |
| Total Energy | -3977.228112 |
| Entropy | 3.138756D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3977.227168 |
| Standard InChI Key | InChIKey=LQCBFASBQCHQPY-WIOPSUGQSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2CC(=N[C@H]([NH2]2)[C]3[CH][CH][C]([CH][CH]3)C(=O)OC)[C]4[CH][CH][CH][C](Br)[CH]4 |
| SMILES | CCO[C]1[CH][CH][CH][C]([C]1O)[C@H]1[NH2][C@@H](N=C(C1)[C]1[CH][CH][CH][C]([CH]1)Br)[C]1[CH][CH][C]([CH][CH]1)C(=O)OC |
| Gibbs energy | -3977.32075 |
| Thermal correction to Energy | 0.544902 |
| Thermal correction to Enthalpy | 0.545846 |
| Thermal correction to Gibbs energy | 0.452264 |
