| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC2=C([C@@H]1c3cc(c(cc3Br)OC)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC)C |
| Molar mass | 521.10491 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30977 |
| Number of basis functions | 566 |
| Zero Point Vibrational Energy | 0.531365 |
| InChI | InChI=1/C24H28BrNO7/c1-7-33-24(29)19-12(3)26-15-8-11(2)18(23(28)32-6)22(27)21(15)20(19)13-9-16(30-4)17(31-5)10-14(13)25/h9-11,18,20,26H,7-8H2,1-6H3/t11-,18-,20+/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -4072.990553 |
| Input SMILES | CCOC(=O)C1=C(C)NC2=C([C@@H]1c1cc(OC)c(cc1Br)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC |
| Number of orbitals | 566 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28BrNO7/c1-7-33-24(29)19-12(3)26-15-8-11(2)18(23(28)32-6)22(27)21(15)20(19)13-9-16(30-4)17(31-5)10-14(13)25/h9-11,18,20,26H,7-8H2,1-6H3/t11-,18-,20+/m0/s1 |
| Total Energy | -4072.958345 |
| Entropy | 3.337448D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4072.957401 |
| Standard InChI Key | InChIKey=MYGMDXLQIZRDEE-CKBSFLJSSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)NC2=C([C@@H]1[C]3[CH][C](OC)[C]([CH][C]3Br)OC)C(=O)[C@H]([C@@H](C)C2)C(=O)OC |
| SMILES | CCOC(=O)C1=C(C)NC2=C([C@@H]1[C]1[CH][C]([C]([CH][C]1Br)OC)OC)C(=O)[C@H]([C@H](C2)C)C(=O)OC |
| Gibbs energy | -4073.056907 |
| Thermal correction to Energy | 0.563573 |
| Thermal correction to Enthalpy | 0.564517 |
| Thermal correction to Gibbs energy | 0.46501 |
