| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCc2cc(c(cc2[C@@H]1Cc3cc(c(cc3N)OC)Oc4ccc(c(c4)OC)OC)OC)OC |
| Molar mass | 495.24951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71875 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.646472 |
| InChI | InChI=1/C28H35N2O6/c1-30-10-9-17-12-24(32-3)26(34-5)15-20(17)22(30)11-18-13-28(27(35-6)16-21(18)29)36-19-7-8-23(31-2)25(14-19)33-4/h7-8,12-16,22,30H,9-11,29H2,1-6H3/t22-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1637.840856 |
| Input SMILES | COc1cc(N)c(cc1Oc1ccc(c(c1)OC)OC)C[C@@H]1[NH+](C)CCc2c1cc(OC)c(c2)OC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35N2O6/c1-30-10-9-17-12-24(32-3)26(34-5)15-20(17)22(30)11-18-13-28(27(35-6)16-21(18)29)36-19-7-8-23(31-2)25(14-19)33-4/h7-8,12-16,22,30H,9-11,29H2,1-6H3/t22-/m0/s1 |
| Total Energy | -1637.807671 |
| Entropy | 3.434446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.806726 |
| Standard InChI Key | InChIKey=QBLQDIVFOAEYPS-QFIPXVFZSA-N |
| Final Isomeric SMILES | COc1ccc(Oc2cc(C[C@@H]3[NH](C)CCc4cc(OC)c(OC)cc34)c(N)cc2OC)cc1OC |
| SMILES | COc1cc(N)c(cc1Oc1ccc(c(c1)OC)OC)C[C@@H]1[NH](C)CCc2c1cc(OC)c(c2)OC |
| Gibbs energy | -1637.909124 |
| Thermal correction to Energy | 0.679657 |
| Thermal correction to Enthalpy | 0.680601 |
| Thermal correction to Gibbs energy | 0.578203 |
