| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)[O-])NC(=O)/C(=C\c1ccc(cc1)Br)/NC(=O)c2ccc(o2)Br |
| Molar mass | 510.95042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30841 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.360591 |
| InChI | InChI=1/C19H17Br2N2O5/c1-10(2)16(19(26)27)23-17(24)13(9-11-3-5-12(20)6-4-11)22-18(25)14-7-8-15(21)28-14/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/b13-9+/t16-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -6352.062908 |
| Input SMILES | Brc1ccc(cc1)/C=C(\C(=O)N[C@H](C(=O)[O-])C(C)C)/NC(=O)c1ccc(o1)Br |
| Number of orbitals | 484 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C19H17Br2N2O5/c1-10(2)16(19(26)27)23-17(24)13(9-11-3-5-12(20)6-4-11)22-18(25)14-7-8-15(21)28-14/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/b13-9+/t16-/m0/s1 |
| Total Energy | -6352.036993 |
| Entropy | 3.029213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6352.036048 |
| Standard InChI Key | InChIKey=YUUISUAGHUHBCQ-WQMJKPAKSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)\C(NC(=O)c1oc(Br)cc1)=C/[C]2[CH][CH][C](Br)[CH][CH]2)[C]([O])[O] |
| SMILES | CC([C@@H]([C]([O])[O])[NH][C](=O)/C(=C\[C]1[CH][CH][C]([CH][CH]1)Br)/NC(=O)C1=[CH][CH]=C(O1)Br)C |
| Gibbs energy | -6352.126364 |
| Thermal correction to Energy | 0.386506 |
| Thermal correction to Enthalpy | 0.387451 |
| Thermal correction to Gibbs energy | 0.297135 |
