| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccnc(c1)NC(=O)c2cc(cnc2NC)Br |
| Molar mass | 320.02727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42841 |
| Number of basis functions | 326 |
| Zero Point Vibrational Energy | 0.266408 |
| InChI | InChI=1/C13H13BrN4O/c1-8-3-4-16-11(5-8)18-13(19)10-6-9(14)7-17-12(10)15-2/h3-7H,1-2H3,(H,15,17)(H,16,18,19)/f/h15,18H |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3362.165672 |
| Input SMILES | CNc1ncc(cc1C(=O)Nc1nccc(c1)C)Br |
| Number of orbitals | 326 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C13H13BrN4O/c1-8-3-4-16-11(5-8)18-13(19)10-6-9(14)7-17-12(10)15-2/h3-7H,1-2H3,(H,15,17)(H,16,18,19) |
| Total Energy | -3362.148604 |
| Entropy | 2.240718D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3362.14766 |
| Standard InChI Key | InChIKey=HBVKJRNIKSXSIW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN[C]1[N][CH][C](Br)[CH][C]1C(=O)N[C]2[CH][C](C)[CH][CH][N]2 |
| SMILES | C[NH][C]1[N][CH][C]([CH][C]1C(=O)N[C]1[N][CH][CH][C]([CH]1)C)Br |
| Gibbs energy | -3362.214467 |
| Thermal correction to Energy | 0.283477 |
| Thermal correction to Enthalpy | 0.284421 |
| Thermal correction to Gibbs energy | 0.217613 |
