| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccc(o1)c2ccc(cc2)Br)C(=O)c3cccc(c3)n4cnnn4 |
| Molar mass | 437.04874 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10405 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.359803 |
| InChI | InChI=1/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -3758.115442 |
| Input SMILES | Brc1ccc(cc1)c1ccc(o1)CN(C(=O)c1cccc(c1)n1cnnn1)C |
| Number of orbitals | 467 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3 |
| Total Energy | -3758.093011 |
| Entropy | 2.751870D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3758.092066 |
| Standard InChI Key | InChIKey=AMZDMMQPHPQWHJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(Cc1oc(cc1)[C]2[CH][CH][C](Br)[CH][CH]2)C(=O)[C]3[CH][CH][CH][C]([CH]3)N4[CH][N][N][N]4 |
| SMILES | CN(C(=O)[C]1[CH][CH][CH][C]([CH]1)[N@]1[CH][N][N][N]1)CC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3758.174113 |
| Thermal correction to Energy | 0.382234 |
| Thermal correction to Enthalpy | 0.383178 |
| Thermal correction to Gibbs energy | 0.301132 |
