| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)c3cc(c(c(c3)Br)OC)OC)C(=O)N(C2=O)C(C)(C)C)C(=O)[O-] |
| Molar mass | 510.13655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.854 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.563275 |
| InChI | InChI=1/C23H31BrN2O6/c1-8-11(2)23(21(29)30)16-15(19(27)26(20(16)28)22(3,4)5)17(25-23)12-9-13(24)18(32-7)14(10-12)31-6/h9-11,15-17H,8,25H2,1-7H3/t11-,15+,16-,17+,23+/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4016.371931 |
| Input SMILES | CC[C@H]([C@@]1([NH2+][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)C(C)(C)C)c1cc(Br)c(c(c1)OC)OC)C(=O)[O-])C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H31BrN2O6/c1-8-11(2)23(21(29)30)16-15(19(27)26(20(16)28)22(3,4)5)17(25-23)12-9-13(24)18(32-7)14(10-12)31-6/h9-11,15-17H,8,25H2,1-7H3/t11-,15+,16-,17+,23+/m1/s1 |
| Total Energy | -4016.34073 |
| Entropy | 3.231494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4016.339786 |
| Standard InChI Key | InChIKey=IGRYYVACHROOFL-JXGHGLJESA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@@]1([NH2][C@@H]([C]2[CH][C](Br)[C](OC)[C]([CH]2)OC)[C@@H]3[C@@H]1C(=O)N(C3=O)C(C)(C)C)C([O])=O |
| SMILES | CC[C@H]([C@@]1([NH2][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)C(C)(C)C)[C]1[CH][C]([C]([C]([CH]1)OC)OC)Br)[C]([O])=O)C |
| Gibbs energy | -4016.436133 |
| Thermal correction to Energy | 0.594476 |
| Thermal correction to Enthalpy | 0.59542 |
| Thermal correction to Gibbs energy | 0.499073 |
