| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1Br)n2c(cc(c2C)/C=C\3/C(=NC(=O)N(C3=O)Cc4ccccc4)[O-])C |
| Molar mass | 490.07663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67547 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.441412 |
| InChI | InChI=1/C25H21BrN3O3/c1-15-11-20(9-10-22(15)26)29-16(2)12-19(17(29)3)13-21-23(30)27-25(32)28(24(21)31)14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3/b21-13- |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3916.4038 |
| Input SMILES | O=C1N=C([O-])/C(=C/c2cc(n(c2C)c2ccc(c(c2)C)Br)C)/C(=O)N1Cc1ccccc1 |
| Number of orbitals | 537 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C25H21BrN3O3/c1-15-11-20(9-10-22(15)26)29-16(2)12-19(17(29)3)13-21-23(30)27-25(32)28(24(21)31)14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3/b21-13- |
| Total Energy | -3916.376542 |
| Entropy | 3.120275D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3916.375598 |
| Standard InChI Key | InChIKey=LQSBXPWMHKXZDL-BKUYFWCQSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1Br)N2[C](C)[C](C=C2C)\C=C/3C(=O)[N]C(=O)N(C[C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | O=C1N(C[C]2[CH][CH][CH][CH][CH]2)[C](=O)[N][C](=O)/C/1=C/[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([C]([CH]1)C)Br)C |
| Gibbs energy | -3916.468629 |
| Thermal correction to Energy | 0.46867 |
| Thermal correction to Enthalpy | 0.469614 |
| Thermal correction to Gibbs energy | 0.376583 |
