| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccc(cc4)OC)N(C)CC |
| Molar mass | 487.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.57832 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.587621 |
| InChI | InChI=1/C28H31N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16H,7-9H2,1-6H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1595.055922 |
| Input SMILES | CCCc1nn(c(c1C1=C(N(CC)C)C(=O)N(C1=O)c1ccc(cc1)OC)[O-])c1ccc(cc1C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H31N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16H,7-9H2,1-6H3 |
| Total Energy | -1595.022179 |
| Entropy | 3.506490D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.021234 |
| Standard InChI Key | InChIKey=SEZUHQNERXCOBM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[C]1[N]N([C]([O])[C]1C2=C(N(C)CC)C(=O)N([C]3[CH][CH][C]([CH][CH]3)OC)C2=O)[C]4[CH][CH][C](C)[CH][C]4C |
| SMILES | CCC[C]1[N][N@@]([C]([C]1C1=C(N(CC)C)C(=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)OC)[O])[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1595.12578 |
| Thermal correction to Energy | 0.621364 |
| Thermal correction to Enthalpy | 0.622308 |
| Thermal correction to Gibbs energy | 0.517763 |
