| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@@H]3C(=c2c1)N=[NH+]C(=N3)N/N=C/c4cc(cc(c4O)OC)Br |
| Molar mass | 428.05964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.22343 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.364809 |
| InChI | InChI=1/C18H17BrN6O2/c1-9-3-4-13-12(5-9)15-17(21-13)22-18(25-23-15)24-20-8-10-6-11(19)7-14(27-2)16(10)26/h3-8,17,21,26H,1-2H3,(H2,22,24,25)/b20-8+/t17-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -3736.7532 |
| Input SMILES | COc1cc(Br)cc(c1O)/C=N/NC1=N[C@H]2C(=c3c(=[NH+]2)ccc(c3)C)N=[NH+]1 |
| Number of orbitals | 454 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C18H17BrN6O2/c1-9-3-4-13-12(5-9)15-17(21-13)22-18(25-23-15)24-20-8-10-6-11(19)7-14(27-2)16(10)26/h3-8,17,21,26H,1-2H3,(H2,22,24,25)/b20-8+/t17-/m0/s1 |
| Total Energy | -3736.730349 |
| Entropy | 2.663827D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3736.729404 |
| Standard InChI Key | InChIKey=GMIKTEHUJFPRGJ-CWDMTWSRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](Br)[CH][C](\C=N\NC2=N[C@@H]3N[C]4C=CC(=C[C]4[C]3[N]N2)C)[C]1O |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1O)/C=N/NC1=N[C@H]2[C]([N][NH]1)[C]1[CH]=C(C=[CH][C]1[NH]2)C)Br |
| Gibbs energy | -3736.808826 |
| Thermal correction to Energy | 0.38766 |
| Thermal correction to Enthalpy | 0.388604 |
| Thermal correction to Gibbs energy | 0.309182 |
