| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)NC(=O)CN2c3ccccc3/C(=N\NC(=O)C(=O)Nc4cccc(c4)[N+](=O)[O-])/C2=O |
| Molar mass | 486.12878 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71928 |
| Number of basis functions | 576 |
| Zero Point Vibrational Energy | 0.434756 |
| InChI | InChI=1/C24H20N6O6/c31-20(25-15-7-2-1-3-8-15)14-29-19-12-5-4-11-18(19)21(24(29)34)27-28-23(33)22(32)26-16-9-6-10-17(13-16)30(35)36/h1-13,35-36H,14H2,(H,25,31)(H,26,32)(H,28,33)/b27-21+/f/h25-26,28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1694.671948 |
| Input SMILES | O=C(CN1C(=O)/C(=N/NC(=O)C(=O)Nc2cccc(c2)[N+](=O)[O-])/c2c1cccc2)Nc1ccccc1 |
| Number of orbitals | 576 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C24H20N6O6/c31-20(25-15-7-2-1-3-8-15)14-29-19-12-5-4-11-18(19)21(24(29)34)27-28-23(33)22(32)26-16-9-6-10-17(13-16)30(35)36/h1-13,35-36H,14H2,(H,25,31)(H,26,32)(H,28,33)/b27-21+ |
| Total Energy | -1694.643343 |
| Entropy | 3.315445D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1694.642399 |
| Standard InChI Key | InChIKey=SXBGWYKUSRYABX-SZXQPVLSSA-N |
| Final Isomeric SMILES | ON(O)c1cccc(NC(=O)C(=O)N/N=C2/C(=O)N(CC(=O)Nc3ccccc3)c4ccccc24)c1 |
| SMILES | O=C(CN1C(=O)/C(=N/NC(=O)C(=O)Nc2cccc(c2)N(O)O)/c2c1cccc2)Nc1ccccc1 |
| Gibbs energy | -1694.741249 |
| Thermal correction to Energy | 0.463362 |
| Thermal correction to Enthalpy | 0.464306 |
| Thermal correction to Gibbs energy | 0.365456 |
