| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)/C=C\2/C(=O)c3ccc4c(c3O2)C[NH+](CO4)CCN5CCOCC5)OC |
| Molar mass | 453.20256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.80118 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.55905 |
| InChI | InChI=1/C25H29N2O6/c1-29-18-3-5-21(30-2)17(13-18)14-23-24(28)19-4-6-22-20(25(19)33-23)15-27(16-32-22)8-7-26-9-11-31-12-10-26/h3-6,13-14,27H,7-12,15-16H2,1-2H3/b23-14- |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1520.82964 |
| Input SMILES | COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc1c2C[NH+](CCN2CCOCC2)CO1)OC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H29N2O6/c1-29-18-3-5-21(30-2)17(13-18)14-23-24(28)19-4-6-22-20(25(19)33-23)15-27(16-32-22)8-7-26-9-11-31-12-10-26/h3-6,13-14,27H,7-12,15-16H2,1-2H3/b23-14- |
| Total Energy | -1520.801841 |
| Entropy | 3.092202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.800897 |
| Standard InChI Key | InChIKey=WMEUUSDPDAQHSP-UCQKPKSFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)\C=C2/O[C]3[C]4C[NH](CCN5CCOCC5)CO[C]4[CH][CH][C]3C2=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1/C=C/1\O[C]2[C]([CH][CH][C]3[C]2C[NH](CCN2CCOCC2)CO3)C1=O)OC |
| Gibbs energy | -1520.893091 |
| Thermal correction to Energy | 0.586849 |
| Thermal correction to Enthalpy | 0.587793 |
| Thermal correction to Gibbs energy | 0.495598 |
