| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])NCc3ccc(nc3)n4ccnc4 |
| Molar mass | 456.15798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15657 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.482527 |
| InChI | InChI=1/C21H24N6O4S/c1-16-6-9-26(10-7-16)32(30,31)18-3-4-19(20(12-18)27(28)29)23-13-17-2-5-21(24-14-17)25-11-8-22-15-25/h2-5,8,11-12,14-16,23H,6-7,9-10,13H2,1H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1832.181373 |
| Input SMILES | CC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCc1ccc(nc1)n1cncc1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C21H24N6O4S/c1-16-6-9-26(10-7-16)32(30,31)18-3-4-19(20(12-18)27(28)29)23-13-17-2-5-21(24-14-17)25-11-8-22-15-25/h2-5,8,11-12,14-16,23H,6-7,9-10,13H2,1H3 |
| Total Energy | -1832.154627 |
| Entropy | 3.096763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1832.153682 |
| Standard InChI Key | InChIKey=KDMWQHJKWUDULX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1CCN(CC1)[S](=O)(=O)[C]2[CH][CH][C](NC[C]3[CH][CH][C]([N][CH]3)n4ccnc4)[C]([CH]2)N([O])[O] |
| SMILES | C[C@@H]1CCN(CC1)S(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])NC[C]1[CH][CH][C]([N][CH]1)N1C=[N][CH]=C1 |
| Gibbs energy | -1832.246012 |
| Thermal correction to Energy | 0.509273 |
| Thermal correction to Enthalpy | 0.510217 |
| Thermal correction to Gibbs energy | 0.417888 |
