| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n([nH]1)c2ccccc2)[C@H](c3cccc(c3)[N+](=O)[O-])[C@H]4C(=NN(C4=O)c5ccccc5)C |
| Molar mass | 481.175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5718 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.496606 |
| InChI | InChI=1/C27H25N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23,25,29,35-36H,1-2H3/t23-,25-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1606.891959 |
| Input SMILES | CC1=NN(C(=O)[C@H]1[C@H](c1c(C)[nH]n(c1=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H25N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23,25,29,35-36H,1-2H3/t23-,25-/m1/s1 |
| Total Energy | -1606.863065 |
| Entropy | 3.197183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.862121 |
| Standard InChI Key | InChIKey=ZVIHEFIKMQRHQJ-ILBGXUMGSA-N |
| Final Isomeric SMILES | CC1=C([C@@H]([C@H]2C(=NN(C2=O)c3ccccc3)C)c4cccc(c4)N(O)O)C(=O)N(N1)c5ccccc5 |
| SMILES | ON(c1cccc(c1)[C@@H](c1c(C)[nH]n(c1=O)c1ccccc1)[C@H]1C(=NN(C1=O)c1ccccc1)C)O |
| Gibbs energy | -1606.957445 |
| Thermal correction to Energy | 0.5255 |
| Thermal correction to Enthalpy | 0.526445 |
| Thermal correction to Gibbs energy | 0.43112 |
