| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC1(C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)[C@@H](C[N+](=O)[O-])c4ccc(cc4C)Cl |
| Molar mass | 505.17683 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73182 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553454 |
| InChI | InChI=1/C28H30ClN3O4/c1-3-4-17-28(25(19-30(35)36)24-16-15-21(29)18-20(24)2)26(33)31(22-11-7-5-8-12-22)32(27(28)34)23-13-9-6-10-14-23/h5-16,18,25,35-36H,3-4,17,19H2,1-2H3/t25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1998.229443 |
| Input SMILES | CCCCC1([C@H](c2ccc(cc2C)Cl)C[N+](=O)[O-])C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H30ClN3O4/c1-3-4-17-28(25(19-30(35)36)24-16-15-21(29)18-20(24)2)26(33)31(22-11-7-5-8-12-22)32(27(28)34)23-13-9-6-10-14-23/h5-16,18,25,35-36H,3-4,17,19H2,1-2H3/t25-/m0/s1 |
| Total Energy | -1998.198149 |
| Entropy | 3.301996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1998.197204 |
| Standard InChI Key | InChIKey=LMPOGICFPXDEON-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCCC1([C@@H](CN(O)O)c2ccc(Cl)cc2C)C(=O)N(N(c3ccccc3)C1=O)c4ccccc4 |
| SMILES | CCCCC1([C@H](c2ccc(cc2C)Cl)CN(O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 |
| Gibbs energy | -1998.295653 |
| Thermal correction to Energy | 0.584748 |
| Thermal correction to Enthalpy | 0.585693 |
| Thermal correction to Gibbs energy | 0.487244 |
