| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1c2ccc(cc2C[C@]3([C@@H]1CCC)C(=NC(=O)N(C3=O)c4cc(cc(c4)C)C)[O-])[N+](=O)[O-] |
| Molar mass | 491.22945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9065 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.589479 |
| InChI | InChI=1/C27H31N4O5/c1-5-7-11-29-22-10-9-20(31(35)36)15-19(22)16-27(23(29)8-6-2)24(32)28-26(34)30(25(27)33)21-13-17(3)12-18(4)14-21/h9-10,12-15,23H,5-8,11,16H2,1-4H3/t23-,27-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1631.996871 |
| Input SMILES | CCC[C@@H]1N(CCCC)c2ccc(cc2C[C@]21C(=NC(=O)N(C2=O)c1cc(C)cc(c1)C)[O-])[N+](=O)[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31N4O5/c1-5-7-11-29-22-10-9-20(31(35)36)15-19(22)16-27(23(29)8-6-2)24(32)28-26(34)30(25(27)33)21-13-17(3)12-18(4)14-21/h9-10,12-15,23H,5-8,11,16H2,1-4H3/t23-,27-/m0/s1 |
| Total Energy | -1631.963959 |
| Entropy | 3.494281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.963015 |
| Standard InChI Key | InChIKey=IJLUIGFSNVBVKT-HOFKKMOUSA-N |
| Final Isomeric SMILES | CCCCN1[C]2[CH][CH][C]([CH][C]2C[C@]3([C@@H]1CCC)C(=O)[N]C(=O)N([C]4[CH][C](C)[CH][C](C)[CH]4)C3=O)N([O])[O] |
| SMILES | CCC[C@@H]1N(CCCC)[C]2[CH][CH][C]([CH][C]2C[C@]21[C](=O)[N][C](=O)N(C2=O)[C]1[CH][C]([CH][C]([CH]1)C)C)[N]([O])[O] |
| Gibbs energy | -1632.067197 |
| Thermal correction to Energy | 0.622391 |
| Thermal correction to Enthalpy | 0.623335 |
| Thermal correction to Gibbs energy | 0.519153 |
