| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2[C@H]3[C@H](C(=N2)C(=O)C)C(=O)N(C3=O)c4ccccc4[N+](=O)[O-] |
| Molar mass | 392.11207 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78323 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.364618 |
| InChI | InChI=1/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1358.265591 |
| Input SMILES | Cc1ccc(cc1)N1N=C([C@H]2[C@H]1C(=O)N(C2=O)c1ccccc1[N+](=O)[O-])C(=O)C |
| Number of orbitals | 467 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H16N4O5/c1-11-7-9-13(10-8-11)23-18-16(17(21-23)12(2)25)19(26)22(20(18)27)14-5-3-4-6-15(14)24(28)29/h3-10,16,18H,1-2H3/t16-,18-/m0/s1 |
| Total Energy | -1358.242063 |
| Entropy | 2.752809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1358.241119 |
| Standard InChI Key | InChIKey=RYHNWOYLCREROW-WMZOPIPTSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2N=C([C@H]3[C@H]2C(=O)N([C]4[CH][CH][CH][CH][C]4N([O])[O])C3=O)C(C)=O |
| SMILES | O=C1[C@@H]2[C@@H](C(=O)N1[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C(=NN2[C]1[CH][CH][C]([CH][CH]1)C)C(=O)C |
| Gibbs energy | -1358.323194 |
| Thermal correction to Energy | 0.388146 |
| Thermal correction to Enthalpy | 0.38909 |
| Thermal correction to Gibbs energy | 0.307015 |
