| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)Br)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O |
| Molar mass | 319.02079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32258 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.280104 |
| InChI | InChI=1/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3349.994893 |
| Input SMILES | Cc1ccc(c(c1)Br)N1C(=O)[C@H]2[C@H](C1=O)CC=CC2 |
| Number of orbitals | 328 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C15H14BrNO2/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(17)19/h2-3,6-8,10-11H,4-5H2,1H3/t10-,11-/m1/s1 |
| Total Energy | -3349.97905 |
| Entropy | 2.155995D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3349.978106 |
| Standard InChI Key | InChIKey=TYHOSEJEGQSKFW-GHMZBOCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](Br)[CH]1)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O |
| SMILES | O=C1[C@@H]2CC=CC[C@H]2C(=O)N1[C]1[CH][CH][C]([CH][C]1Br)C |
| Gibbs energy | -3350.042387 |
| Thermal correction to Energy | 0.295947 |
| Thermal correction to Enthalpy | 0.296891 |
| Thermal correction to Gibbs energy | 0.23261 |
