| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1ccc(cc1)OC2=CN=[NH+][C@H]2c3ccc(cc3O)OCc4ccc(cc4)C=C |
| Molar mass | 443.1607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.29613 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.476302 |
| InChI | InChI=1/C26H23N2O5/c1-3-17-4-6-18(7-5-17)16-32-21-12-13-22(23(29)14-21)25-24(15-27-28-25)33-20-10-8-19(9-11-20)26(30)31-2/h3-15,25,28-29H,1,16H2,2H3/t25-/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1480.418513 |
| Input SMILES | COC(=O)c1ccc(cc1)OC1=CN=[NH+][C@H]1c1ccc(cc1O)OCc1ccc(cc1)C=C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H23N2O5/c1-3-17-4-6-18(7-5-17)16-32-21-12-13-22(23(29)14-21)25-24(15-27-28-25)33-20-10-8-19(9-11-20)26(30)31-2/h3-15,25,28-29H,1,16H2,2H3/t25-/m0/s1 |
| Total Energy | -1480.390726 |
| Entropy | 3.160825D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1480.389782 |
| Standard InChI Key | InChIKey=XBKIPXWKNOJGBD-VWLOTQADSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)O[C]2[CH][N]N[C@H]2[C]3[CH][CH][C]([CH][C]3O)OC[C]4[CH][CH][C]([CH][CH]4)C=C |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[O][C]1[CH][N][NH][C@H]1[C]1[CH][CH][C]([CH][C]1O)OC[C]1[CH][CH][C]([CH][CH]1)C=C |
| Gibbs energy | -1480.484022 |
| Thermal correction to Energy | 0.504089 |
| Thermal correction to Enthalpy | 0.505033 |
| Thermal correction to Gibbs energy | 0.410793 |
