| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](C(=C(N2c3ccc(cc3)OC)N)C#N)c4ccc(cc4)[N+](=O)[O-])C(=O)C1)C |
| Molar mass | 444.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32528 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.489412 |
| InChI | InChI=1/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1477.309714 |
| Input SMILES | COc1ccc(cc1)N1C(=C(C#N)[C@@H](C2=C1CC(C)(C)CC2=O)c1ccc(cc1)[N+](=O)[O-])N |
| Number of orbitals | 543 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1 |
| Total Energy | -1477.281914 |
| Entropy | 3.009794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1477.280969 |
| Standard InChI Key | InChIKey=XKTUWRJNTWEVGV-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2C(=C(C#N)[C@H]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])C4=C2CC(C)(C)CC4=O)N |
| SMILES | N#CC1=C(N)N([C]2[CH][CH][C]([CH][CH]2)OC)C2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)CC(C2)(C)C |
| Gibbs energy | -1477.370706 |
| Thermal correction to Energy | 0.517212 |
| Thermal correction to Enthalpy | 0.518156 |
| Thermal correction to Gibbs energy | 0.428419 |
