| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cccc1CN(C2CC2)C(=O)CN(C3CC3)C(=O)Nc4ccc(cc4)Br |
| Molar mass | 444.11609 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52747 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.469806 |
| InChI | InChI=1/C21H25BrN4O2/c1-24-12-2-3-19(24)13-25(17-8-9-17)20(27)14-26(18-10-11-18)21(28)23-16-6-4-15(22)5-7-16/h2-7,12,17-18H,8-11,13-14H2,1H3,(H,23,28)/f/h23H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -3746.679103 |
| Input SMILES | Brc1ccc(cc1)NC(=O)N(C1CC1)CC(=O)N(C1CC1)Cc1cccn1C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C21H25BrN4O2/c1-24-12-2-3-19(24)13-25(17-8-9-17)20(27)14-26(18-10-11-18)21(28)23-16-6-4-15(22)5-7-16/h2-7,12,17-18H,8-11,13-14H2,1H3,(H,23,28) |
| Total Energy | -3746.65359 |
| Entropy | 2.962703D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3746.652646 |
| Standard InChI Key | InChIKey=BCJAGFQDSSGHTM-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cn1cccc1CN(C2CC2)C(=O)CN(C3CC3)C(=O)N[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | CN1C=[CH][CH]=C1CN(C(=O)CN(C(=O)N[C]1[CH][CH][C]([CH][CH]1)Br)C1CC1)C1CC1 |
| Gibbs energy | -3746.740979 |
| Thermal correction to Energy | 0.495318 |
| Thermal correction to Enthalpy | 0.496262 |
| Thermal correction to Gibbs energy | 0.407929 |
