| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/N=N/C2=c3cc(ccc3=[NH+][C@@H]2O)C(=O)NCc4ccncc4)S(=O)(=O)N |
| Molar mass | 451.11885 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.00307 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.418715 |
| InChI | InChI=1/C21H19N6O4S/c22-32(30,31)16-4-2-15(3-5-16)26-27-19-17-11-14(1-6-18(17)25-21(19)29)20(28)24-12-13-7-9-23-10-8-13/h1-11,21,25,29H,12H2,(H,24,28)(H2,22,30,31)/t21-/m1/s1/f/h24H,22H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1829.190601 |
| Input SMILES | O[C@H]1[NH+]=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)C(=O)NCc1ccncc1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H19N6O4S/c22-32(30,31)16-4-2-15(3-5-16)26-27-19-17-11-14(1-6-18(17)25-21(19)29)20(28)24-12-13-7-9-23-10-8-13/h1-11,21,25,29H,12H2,(H,24,28)(H2,22,30,31)/t21-/m1/s1 |
| Total Energy | -1829.163749 |
| Entropy | 3.092739D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1829.162805 |
| Standard InChI Key | InChIKey=VJDWWBGWCHRWDF-OAQYLSRUSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[N][N][C]2[C]3C=C(C=C[C]3N[C@@H]2O)C(=O)NC[C]4[CH][CH][N][CH][CH]4 |
| SMILES | O[C@H]1[NH][C]2[C]([C]1[N][N][C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)[CH]=[C]([CH]=[CH]2)C(=O)NC[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1829.255015 |
| Thermal correction to Energy | 0.445567 |
| Thermal correction to Enthalpy | 0.446511 |
| Thermal correction to Gibbs energy | 0.354302 |
