| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])CCCn5ccnc5)[O-] |
| Molar mass | 487.16176 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.17668 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.494401 |
| InChI | InChI=1/C26H23N4O6/c1-16-13-19-14-18(5-8-21(19)36-16)24(31)22-23(17-3-6-20(7-4-17)30(34)35)29(26(33)25(22)32)11-2-10-28-12-9-27-15-28/h3-9,12,14-16,23H,2,10-11,13H2,1H3/t16-,23-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1664.373308 |
| Input SMILES | C[C@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)[N+](=O)[O-])CCCn1cncc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H23N4O6/c1-16-13-19-14-18(5-8-21(19)36-16)24(31)22-23(17-3-6-20(7-4-17)30(34)35)29(26(33)25(22)32)11-2-10-28-12-9-27-15-28/h3-9,12,14-16,23H,2,10-11,13H2,1H3/t16-,23-/m1/s1 |
| Total Energy | -1664.343907 |
| Entropy | 3.294516D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1664.342963 |
| Standard InChI Key | InChIKey=HZPRGZWYIQCVSP-WAIKUNEKSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C]2[CH][C]([CH][CH][C]2O1)C(=O)[C]3[C@@H]([C]4[CH][CH][C]([CH][CH]4)N([O])[O])N(CCCN5[CH][N]C=C5)C(=O)C3=O |
| SMILES | C[C@H]1O[C]2[C]([CH][C]([CH][CH]2)[C]([C]2[C](=O)C(=O)N([C@@H]2[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])CCC[N]2[CH][N][CH]=C2)=O)C1 |
| Gibbs energy | -1664.441189 |
| Thermal correction to Energy | 0.523802 |
| Thermal correction to Enthalpy | 0.524746 |
| Thermal correction to Gibbs energy | 0.426519 |
