| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cnn1C)[C@@H]2C(=C(N(C3=C2C(=O)CC(C3)(C)C)c4cccc(c4)[N+](=O)[O-])N)C#N |
| Molar mass | 432.19099 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51683 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.482835 |
| InChI | InChI=1/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1435.59509 |
| Input SMILES | N#CC1=C(N)N(c2cccc(c2)[N+](=O)[O-])C2=C([C@@H]1c1cnn(c1C)C)C(=O)CC(C2)(C)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H24N6O3/c1-13-17(12-26-27(13)4)20-16(11-24)22(25)28(14-6-5-7-15(8-14)29(31)32)18-9-23(2,3)10-19(30)21(18)20/h5-8,12,20H,9-10,25H2,1-4H3/t20-/m0/s1 |
| Total Energy | -1435.567001 |
| Entropy | 3.033138D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1435.566057 |
| Standard InChI Key | InChIKey=HRJZZERVXXXJEU-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][N]N1C)[C@@H]2C(=C(N)N([C]3[CH][CH][CH][C]([CH]3)N([O])[O])C4=C2C(=O)CC(C)(C)C4)C#N |
| SMILES | N#CC1=C(N)N(C2=C([C@@H]1[C]1[CH][N][N]([C]1C)C)C(=O)CC(C2)(C)C)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1435.65649 |
| Thermal correction to Energy | 0.510923 |
| Thermal correction to Enthalpy | 0.511868 |
| Thermal correction to Gibbs energy | 0.421435 |
