| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@@H]3C(=c2c1)N=[NH+]C(=N3)N/N=C/c4ccc(cc4)OC(=O)c5ccc(cc5)Br |
| Molar mass | 488.05964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 2.80629 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.397923 |
| InChI | InChI=1/C23H17BrN6O2/c24-16-9-7-15(8-10-16)22(31)32-17-11-5-14(6-12-17)13-25-29-23-27-21-20(28-30-23)18-3-1-2-4-19(18)26-21/h1-13,21,26,30H,(H,27,29)/t21-/m0/s1/f/h29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -3926.096252 |
| Input SMILES | Brc1ccc(cc1)C(=O)Oc1ccc(cc1)/C=N/NC1=N[C@H]2C(=c3c(=[NH+]2)cccc3)N=[NH+]1 |
| Number of orbitals | 529 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H17BrN6O2/c24-16-9-7-15(8-10-16)22(31)32-17-11-5-14(6-12-17)13-25-29-23-27-21-20(28-30-23)18-3-1-2-4-19(18)26-21/h1-13,21,26,30H,(H,27,29)/t21-/m0/s1 |
| Total Energy | -3926.071561 |
| Entropy | 2.906423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3926.070617 |
| Standard InChI Key | InChIKey=KTWBCYSNLUHGQH-NRFANRHFSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)C(=O)O[C]2[CH][CH][C]([CH][CH]2)C=NNC3=N[C@@H]4N[C]5C=CC=CC5=C4N=[NH]3 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)C(=O)O[C]1[CH][CH][C]([CH][CH]1)[CH]=N\NC1=N[C@H]2C(=[C]3[CH]=CC=[CH][C]3[NH]2)N=[NH]1 |
| Gibbs energy | -3926.157272 |
| Thermal correction to Energy | 0.422614 |
| Thermal correction to Enthalpy | 0.423558 |
| Thermal correction to Gibbs energy | 0.336902 |
