| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)[N+](=O)[O-])O)C(=O)C2 |
| Molar mass | 487.17434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.50187 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.523326 |
| InChI | InChI=1/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3/t17-,27+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1648.846846 |
| Input SMILES | COc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)[N+](=O)[O-])O |
| Number of orbitals | 590 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3/t17-,27+/m0/s1 |
| Total Energy | -1648.817919 |
| Entropy | 3.141942D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.816975 |
| Standard InChI Key | InChIKey=AWXFXQWURIPOFP-CBZJRKILSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][C](O)[C]([CH]5)N([O])[O] |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])O |
| Gibbs energy | -1648.910652 |
| Thermal correction to Energy | 0.552253 |
| Thermal correction to Enthalpy | 0.553197 |
| Thermal correction to Gibbs energy | 0.45952 |
