| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)[O-])NC(=O)[C@H]2CC=CC[C@H]2C(=O)Nc3ccc(cc3)Br |
| Molar mass | 441.04499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44283 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.383043 |
| InChI | InChI=1/C21H18BrN2O4/c22-14-7-11-16(12-8-14)24-20(26)18-4-2-1-3-17(18)19(25)23-15-9-5-13(6-10-15)21(27)28/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)/t17-,18+/m0/s1/f/h23-24H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3783.654411 |
| Input SMILES | O=C([C@H]1CC=CC[C@H]1C(=O)Nc1ccc(cc1)Br)Nc1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 471 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C21H18BrN2O4/c22-14-7-11-16(12-8-14)24-20(26)18-4-2-1-3-17(18)19(25)23-15-9-5-13(6-10-15)21(27)28/h1-2,5-12,17-18H,3-4H2,(H,23,25)(H,24,26)/t17-,18+/m0/s1 |
| Total Energy | -3783.631364 |
| Entropy | 2.784471D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3783.63042 |
| Standard InChI Key | InChIKey=ATYXINZSJXRCON-ZWKOTPCHSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)N[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O |
| SMILES | O=C([C@@H]1CC=CC[C@@H]1[C]([NH][C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)=O)N[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3783.713439 |
| Thermal correction to Energy | 0.406089 |
| Thermal correction to Enthalpy | 0.407033 |
| Thermal correction to Gibbs energy | 0.324015 |
