| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)CCC(=O)N/N=C/c2cc(c(c(c2)Br)OC)O |
| Molar mass | 447.07937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55902 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.425439 |
| InChI | InChI=1/C20H22BrN3O4/c1-12-4-5-16(13(2)8-12)23-18(26)6-7-19(27)24-22-11-14-9-15(21)20(28-3)17(25)10-14/h4-5,8-11,25H,6-7H2,1-3H3,(H,23,26)(H,24,27)/b22-11+/f/h23-24H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -3802.424343 |
| Input SMILES | COc1c(O)cc(cc1Br)/C=N/NC(=O)CCC(=O)Nc1ccc(cc1C)C |
| Number of orbitals | 479 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H22BrN3O4/c1-12-4-5-16(13(2)8-12)23-18(26)6-7-19(27)24-22-11-14-9-15(21)20(28-3)17(25)10-14/h4-5,8-11,25H,6-7H2,1-3H3,(H,23,26)(H,24,27)/b22-11+ |
| Total Energy | -3802.396638 |
| Entropy | 3.214187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3802.395694 |
| Standard InChI Key | InChIKey=XEOPSZRBXOQVND-SSDVNMTOSA-N |
| Final Isomeric SMILES | CO[C]1[C](O)[CH][C]([CH][C]1Br)\C=N\NC(=O)CCC(=O)N[C]2[CH][CH][C](C)[CH][C]2C |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1Br)/C=N/NC(=O)CCC(=O)N[C]1[CH][CH][C]([CH][C]1C)C)O |
| Gibbs energy | -3802.491525 |
| Thermal correction to Energy | 0.453144 |
| Thermal correction to Enthalpy | 0.454088 |
| Thermal correction to Gibbs energy | 0.358256 |
