| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1Br)OCC(=O)N2CC(=O)NCc3ccc([nH+]c3)N4CCCC4 |
| Molar mass | 445.08753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.92689 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.439073 |
| InChI | InChI=1/C20H22BrN4O3/c21-15-4-5-16-17(9-15)28-13-20(27)25(16)12-19(26)23-11-14-3-6-18(22-10-14)24-7-1-2-8-24/h3-6,9-10,22H,1-2,7-8,11-13H2,(H,23,26)/f/h23H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -3781.8642 |
| Input SMILES | O=C(CN1C(=O)COc2c1ccc(c2)Br)NCc1ccc([nH+]c1)N1CCCC1 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H22BrN4O3/c21-15-4-5-16-17(9-15)28-13-20(27)25(16)12-19(26)23-11-14-3-6-18(22-10-14)24-7-1-2-8-24/h3-6,9-10,22H,1-2,7-8,11-13H2,(H,23,26) |
| Total Energy | -3781.840878 |
| Entropy | 2.756331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3781.839934 |
| Standard InChI Key | InChIKey=KWVTWMWLMOZSSP-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]2[C]([CH]1)OCC(=O)N2CC(=O)NCC3=CN[C](C=C3)N4CCCC4 |
| SMILES | O=C(CN1C(=O)CO[C]2[C]1[CH][CH][C]([CH]2)Br)NC[C]1=CN[C]([CH]=[CH]1)[N]1CCCC1 |
| Gibbs energy | -3781.922114 |
| Thermal correction to Energy | 0.462396 |
| Thermal correction to Enthalpy | 0.46334 |
| Thermal correction to Gibbs energy | 0.38116 |
