| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccco4 |
| Molar mass | 492.21346 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20609 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.57769 |
| InChI | InChI=1/C27H30N3O6/c1-3-5-15-35-20-10-9-19(17-22(20)34-4-2)24-23(25(31)21-8-6-16-36-21)26(32)27(33)30(24)13-7-12-29-14-11-28-18-29/h6,8-11,14,16-18,24H,3-5,7,12-13,15H2,1-2H3/t24-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1651.84248 |
| Input SMILES | CCCCOc1ccc(cc1OCC)[C@@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1ccco1)[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30N3O6/c1-3-5-15-35-20-10-9-19(17-22(20)34-4-2)24-23(25(31)21-8-6-16-36-21)26(32)27(33)30(24)13-7-12-29-14-11-28-18-29/h6,8-11,14,16-18,24H,3-5,7,12-13,15H2,1-2H3/t24-/m0/s1 |
| Total Energy | -1651.809473 |
| Entropy | 3.568036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1651.808529 |
| Standard InChI Key | InChIKey=XVAGPUOPDGUXNC-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@H]2[C](C(=O)C(=O)N2CCCN3[CH][N]C=C3)C(=O)c4occc4 |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1N(CCC[N]2[CH][N][CH]=C2)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O |
| Gibbs energy | -1651.91491 |
| Thermal correction to Energy | 0.610696 |
| Thermal correction to Enthalpy | 0.611641 |
| Thermal correction to Gibbs energy | 0.50526 |
