| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2[C@H](C(=C(O[C@H]2N=N1)N)C#N)c3cn(c4c3cccc4)CCOc5ccccc5OC |
| Molar mass | 441.18009 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13181 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.479252 |
| InChI | InChI=1/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1456.341972 |
| Input SMILES | N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1c1cn(c2c1cccc2)CCOc1ccccc1OC |
| Number of orbitals | 541 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H23N5O3/c1-15-22-23(17(13-26)24(27)33-25(22)29-28-15)18-14-30(19-8-4-3-7-16(18)19)11-12-32-21-10-6-5-9-20(21)31-2/h3-10,14,23,25H,11-12,27H2,1-2H3/t23-,25-/m1/s1 |
| Total Energy | -1456.314624 |
| Entropy | 3.042998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1456.31368 |
| Standard InChI Key | InChIKey=KTVOYZGVYAIIBZ-ILBGXUMGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1OCCN2C=C([C]3[CH][CH][CH][CH][C]23)[C@H]4C(=C(N)O[C@H]5N=NC(=C45)C)C#N |
| SMILES | N#CC1=C(N)O[C@@H]2C(=C(C)N=N2)[C@H]1[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)CCO[C]1[CH][CH][CH][CH][C]1OC |
| Gibbs energy | -1456.404407 |
| Thermal correction to Energy | 0.5066 |
| Thermal correction to Enthalpy | 0.507544 |
| Thermal correction to Gibbs energy | 0.416816 |
