| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccccc1[C@@H]2c3c([nH]nc3OC(=C2C#N)N)c4ccccc4 |
| Molar mass | 372.15863 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12528 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.41274 |
| InChI | InChI=1/C22H20N4O2/c1-13(2)27-17-11-7-6-10-15(17)18-16(12-23)21(24)28-22-19(18)20(25-26-22)14-8-4-3-5-9-14/h3-11,13,18H,24H2,1-2H3,(H,25,26)/t18-/m0/s1/f/h25H |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1211.82306 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccccc1OC(C)C)c([nH]n2)c1ccccc1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C22H20N4O2/c1-13(2)27-17-11-7-6-10-15(17)18-16(12-23)21(24)28-22-19(18)20(25-26-22)14-8-4-3-5-9-14/h3-11,13,18H,24H2,1-2H3,(H,25,26)/t18-/m0/s1 |
| Total Energy | -1211.800194 |
| Entropy | 2.621298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1211.799249 |
| Standard InChI Key | InChIKey=RZBTUOZVDZLYIY-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)O[C]1[CH][CH][CH][CH][C]1[C@@H]2[C]3[C]([N]N[C]3[C]4[CH][CH][CH][CH][CH]4)OC(=C2C#N)N |
| SMILES | N#CC1=C(N)O[C]2[C]([C]([NH][N]2)[C]2[CH][CH][CH][CH][CH]2)[C@H]1[C]1[CH][CH][CH][CH][C]1OC(C)C |
| Gibbs energy | -1211.877403 |
| Thermal correction to Energy | 0.435606 |
| Thermal correction to Enthalpy | 0.436551 |
| Thermal correction to Gibbs energy | 0.358397 |
