| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC3=c4cc(ccc4=[NH+]C3)OC |
| Molar mass | 449.20765 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.81993 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.551452 |
| InChI | InChI=1/C26H29N2O5/c1-4-5-17-12-25(30)33-26-16(2)23(9-7-20(17)26)32-15-24(29)27-11-10-18-14-28-22-8-6-19(31-3)13-21(18)22/h6-9,12-13,28H,4-5,10-11,14-15H2,1-3H3,(H,27,29)/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1483.93202 |
| Input SMILES | CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C26H29N2O5/c1-4-5-17-12-25(30)33-26-16(2)23(9-7-20(17)26)32-15-24(29)27-11-10-18-14-28-22-8-6-19(31-3)13-21(18)22/h6-9,12-13,28H,4-5,10-11,14-15H2,1-3H3,(H,27,29) |
| Total Energy | -1483.901984 |
| Entropy | 3.286869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1483.901039 |
| Standard InChI Key | InChIKey=XPJRPLBGCAUBDK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC1=CC(=O)O[C]2[C](C)[C]([CH][CH][C]12)OCC(=O)NCCC3=C4C=C(OC)C=C[C]4NC3 |
| SMILES | CCCC1=CC(=O)O[C]2[C]1[CH][CH][C]([C]2C)OCC(=O)NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)OC |
| Gibbs energy | -1483.999037 |
| Thermal correction to Energy | 0.581489 |
| Thermal correction to Enthalpy | 0.582433 |
| Thermal correction to Gibbs energy | 0.484435 |
