| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2C[C@@H]2Nc3nc4ccccc4o3 |
| Molar mass | 250.11061 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60937 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.286616 |
| InChI | InChI=1/C16H14N2O/c1-2-6-11(7-3-1)12-10-14(12)18-16-17-13-8-4-5-9-15(13)19-16/h1-9,12,14H,10H2,(H,17,18)/t12-,14+/m1/s1/f/h18H |
| Number of occupied orbitals | 66 |
| Energy at 0K | -797.500891 |
| Input SMILES | c1ccc(cc1)[C@H]1C[C@@H]1Nc1nc2c(o1)cccc2 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C16H14N2O/c1-2-6-11(7-3-1)12-10-14(12)18-16-17-13-8-4-5-9-15(13)19-16/h1-9,12,14H,10H2,(H,17,18)/t12-,14+/m1/s1 |
| Total Energy | -797.487156 |
| Entropy | 1.948516D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -797.486212 |
| Standard InChI Key | InChIKey=KTYZYSQZAIABOO-OCCSQVGLSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)[C@H]2C[C@@H]2NC3=N[C]4[CH][CH][CH][CH][C]4O3 |
| SMILES | [CH]1[CH][CH][C]([CH][CH]1)[C@H]1C[C@@H]1NC1=N[C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -797.544307 |
| Thermal correction to Energy | 0.300351 |
| Thermal correction to Enthalpy | 0.301295 |
| Thermal correction to Gibbs energy | 0.2432 |
