| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@@H](c2c(=O)c3cc(c(cc3oc2C1=O)C)C)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 495.24951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38351 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.643328 |
| InChI | InChI=1/C28H35N2O6/c1-8-29(9-2)10-11-30-24(18-14-21(33-5)26(35-7)22(15-18)34-6)23-25(31)19-12-16(3)17(4)13-20(19)36-27(23)28(30)32/h12-15,24,29H,8-11H2,1-7H3/t24-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1637.903729 |
| Input SMILES | COc1cc(cc(c1OC)OC)[C@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35N2O6/c1-8-29(9-2)10-11-30-24(18-14-21(33-5)26(35-7)22(15-18)34-6)23-25(31)19-12-16(3)17(4)13-20(19)36-27(23)28(30)32/h12-15,24,29H,8-11H2,1-7H3/t24-/m1/s1 |
| Total Energy | -1637.868988 |
| Entropy | 3.540433D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.868044 |
| Standard InChI Key | InChIKey=HYNXIQGORKSOHP-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C@H](c2cc(OC)c(OC)c(OC)c2)C3=C(Oc4cc(C)c(C)cc4C3=O)C1=O |
| SMILES | CC[NH](CCN1C(=O)c2c([C@H]1c1cc(OC)c(c(c1)OC)OC)c(=O)c1c(o2)cc(c(c1)C)C)CC |
| Gibbs energy | -1637.973602 |
| Thermal correction to Energy | 0.678069 |
| Thermal correction to Enthalpy | 0.679014 |
| Thermal correction to Gibbs energy | 0.573455 |
