| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OC)OCC=C |
| Molar mass | 491.2546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.602 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.645331 |
| InChI | InChI=1/C29H35N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-5)26-25-27(32)21-17-19(4)10-12-22(21)36-28(25)29(33)31(26)15-9-14-30(7-2)8-3/h6,10-13,17-18,26,30H,1,7-9,14-16H2,2-5H3/t26-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1600.901491 |
| Input SMILES | C=CCOc1ccc(cc1OC)[C@@H]1N(CCC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H35N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-5)26-25-27(32)21-17-19(4)10-12-22(21)36-28(25)29(33)31(26)15-9-14-30(7-2)8-3/h6,10-13,17-18,26,30H,1,7-9,14-16H2,2-5H3/t26-/m0/s1 |
| Total Energy | -1600.867602 |
| Entropy | 3.546336D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.866658 |
| Standard InChI Key | InChIKey=PRHJGBCYLUFVAQ-SANMLTNESA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C@@H]([C]2[CH][CH][C](OCC=C)[C]([CH]2)OC)C3=C(O[C]4[CH][CH][C](C)[CH][C]4C3=O)C1=O |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1N(CCC[NH](CC)CC)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)C)O2 |
| Gibbs energy | -1600.972392 |
| Thermal correction to Energy | 0.679219 |
| Thermal correction to Enthalpy | 0.680164 |
| Thermal correction to Gibbs energy | 0.57443 |
