| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c\2c(oc1C(=O)N3CCOCC3)CCC/C2=N\NC(=O)c4cc(cnc4)Br |
| Molar mass | 460.07462 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63739 |
| Number of basis functions | 492 |
| Zero Point Vibrational Energy | 0.428149 |
| InChI | InChI=1/C20H21BrN4O4/c1-12-17-15(23-24-19(26)13-9-14(21)11-22-10-13)3-2-4-16(17)29-18(12)20(27)25-5-7-28-8-6-25/h9-11H,2-8H2,1H3,(H,24,26)/b23-15+/f/h24H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -3856.267447 |
| Input SMILES | Brc1cncc(c1)C(=O)N/N=C/1\CCCc2c1c(C)c(o2)C(=O)N1CCOCC1 |
| Number of orbitals | 492 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C20H21BrN4O4/c1-12-17-15(23-24-19(26)13-9-14(21)11-22-10-13)3-2-4-16(17)29-18(12)20(27)25-5-7-28-8-6-25/h9-11H,2-8H2,1H3,(H,24,26)/b23-15+ |
| Total Energy | -3856.242729 |
| Entropy | 2.855710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3856.241785 |
| Standard InChI Key | InChIKey=WLGHOWWAJREVRO-HZHRSRAPSA-N |
| Final Isomeric SMILES | Cc1c(oc2CCC\C(=N/NC(=O)[C]3[CH][N][CH][C](Br)[CH]3)c12)C(=O)N4CCOCC4 |
| SMILES | Br[C]1[CH][N][CH][C]([CH]1)C(=O)N/N=C/1\CCCC2=[C]1[C](=C(O2)C(=O)N1CCOCC1)C |
| Gibbs energy | -3856.326928 |
| Thermal correction to Energy | 0.452868 |
| Thermal correction to Enthalpy | 0.453812 |
| Thermal correction to Gibbs energy | 0.368669 |
