| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CC(C)C)C(=O)[O-])c4cc(ccc4O)Br |
| Molar mass | 500.09468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35957 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.49195 |
| InChI | InChI=1/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,28H,11,26H2,1-3H3/t18-,19+,20+,24-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3975.999338 |
| Input SMILES | CC(C[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C)c1cc(Br)ccc1O)C(=O)[O-])C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,28H,11,26H2,1-3H3/t18-,19+,20+,24-/m0/s1 |
| Total Energy | -3975.97088 |
| Entropy | 3.117391D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3975.969935 |
| Standard InChI Key | InChIKey=MOGSZTOWXHJNDF-SMOZNVCYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2C(=O)[C@@H]3[C@H]([NH2][C@@](CC(C)C)([C@H]3C2=O)C([O])=O)[C]4[CH][C](Br)[CH][CH][C]4O |
| SMILES | CC(C[C@@]1([NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][C]([CH]1)C)[C]1[CH][C]([CH][CH][C]1O)Br)[C]([O])=O)C |
| Gibbs energy | -3976.06288 |
| Thermal correction to Energy | 0.520409 |
| Thermal correction to Enthalpy | 0.521353 |
| Thermal correction to Gibbs energy | 0.428408 |
