| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1C(=c2cc(c(cc2=[NH+]1)OC)OC)NC(=O)C[NH+]3CCc4cc(c(cc4C3)OC)OC |
| Molar mass | 499.23185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.53722 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.621599 |
| InChI | InChI=1/C26H33N3O7/c1-6-36-26(31)25-24(17-11-21(34-4)22(35-5)12-18(17)27-25)28-23(30)14-29-8-7-15-9-19(32-2)20(33-3)10-16(15)13-29/h9-12,25,27,29H,6-8,13-14H2,1-5H3,(H,28,30)/t25-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1690.055311 |
| Input SMILES | CCOC(=O)[C@H]1[NH+]=c2c(=C1NC(=O)C[NH+]1CCc3c(C1)cc(c(c3)OC)OC)cc(c(c2)OC)OC |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H33N3O7/c1-6-36-26(31)25-24(17-11-21(34-4)22(35-5)12-18(17)27-25)28-23(30)14-29-8-7-15-9-19(32-2)20(33-3)10-16(15)13-29/h9-12,25,27,29H,6-8,13-14H2,1-5H3,(H,28,30)/t25-/m0/s1 |
| Total Energy | -1690.021577 |
| Entropy | 3.486165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1690.020632 |
| Standard InChI Key | InChIKey=LNLOFXDYRRKPIE-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1N[C]2[CH][C](OC)C(=CC2=C1NC(=O)C[NH]3CC[C]4[CH][C](OC)[C]([CH][C]4C3)OC)OC |
| SMILES | CCOC(=O)[C@H]1[NH][C]2[C](=C1NC(=O)C[NH]1CC[C]3[C]([CH][C]([C]([CH]3)OC)OC)C1)C=C([C]([CH]2)[O]C)OC |
| Gibbs energy | -1690.124572 |
| Thermal correction to Energy | 0.655333 |
| Thermal correction to Enthalpy | 0.656277 |
| Thermal correction to Gibbs energy | 0.552338 |
