| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)NC(=O)/C=C/c2ccc(cc2)N3CCCC3=O)C[NH+]4CCC[C@H]4C(=O)N |
| Molar mass | 433.22397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.54758 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.554827 |
| InChI | InChI=1/C25H29N4O3/c26-25(32)22-6-2-14-28(22)17-19-4-1-5-20(16-19)27-23(30)13-10-18-8-11-21(12-9-18)29-15-3-7-24(29)31/h1,4-5,8-13,16,22,28H,2-3,6-7,14-15,17H2,(H2,26,32)(H,27,30)/b13-10+/t22-/m0/s1/f/h27H,26H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1405.308461 |
| Input SMILES | O=C(Nc1cccc(c1)C[NH+]1CCC[C@H]1C(=O)N)/C=C/c1ccc(cc1)N1CCCC1=O |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H29N4O3/c26-25(32)22-6-2-14-28(22)17-19-4-1-5-20(16-19)27-23(30)13-10-18-8-11-21(12-9-18)29-15-3-7-24(29)31/h1,4-5,8-13,16,22,28H,2-3,6-7,14-15,17H2,(H2,26,32)(H,27,30)/b13-10+/t22-/m0/s1 |
| Total Energy | -1405.281615 |
| Entropy | 2.992386D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1405.280671 |
| Standard InChI Key | InChIKey=OALQGNHFVZQPOQ-FLSMSTFGSA-N |
| Final Isomeric SMILES | NC(=O)[C@@H]1CCC[NH]1C[C]2[CH][CH][CH][C]([CH]2)NC(=O)\C=C\[C]3[CH][CH][C]([CH][CH]3)N4CCCC4=O |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)C[NH]1CCC[C@H]1[C]([NH2])=O)/C=C/[C]1[CH][CH][C]([CH][CH]1)N1CCCC1=O |
| Gibbs energy | -1405.369889 |
| Thermal correction to Energy | 0.581674 |
| Thermal correction to Enthalpy | 0.582618 |
| Thermal correction to Gibbs energy | 0.4934 |
