| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC[C@H](C[NH+](Cc1c(nn(c1Oc2ccccc2OC)c3ccccc3)C)CC4CC4)O |
| Molar mass | 494.30188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82026 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.707142 |
| InChI | InChI=1/C29H40N3O4/c1-4-5-17-35-21-25(33)19-31(18-23-15-16-23)20-26-22(2)30-32(24-11-7-6-8-12-24)29(26)36-28-14-10-9-13-27(28)34-3/h6-14,23,25,31,33H,4-5,15-21H2,1-3H3/t25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1583.280627 |
| Input SMILES | CCCCOC[C@H](C[NH+](Cc1c(C)nn(c1Oc1ccccc1OC)c1ccccc1)CC1CC1)O |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C29H40N3O4/c1-4-5-17-35-21-25(33)19-31(18-23-15-16-23)20-26-22(2)30-32(24-11-7-6-8-12-24)29(26)36-28-14-10-9-13-27(28)34-3/h6-14,23,25,31,33H,4-5,15-21H2,1-3H3/t25-/m0/s1 |
| Total Energy | -1583.245585 |
| Entropy | 3.692101D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1583.244641 |
| Standard InChI Key | InChIKey=RCNMYEWRFZCPTH-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCCOC[C@@H](O)C[NH](CC1CC1)Cc2c(C)nn(c3ccccc3)c2Oc4ccccc4OC |
| SMILES | CCCCOC[C@H](C[NH](Cc1c(C)nn(c1Oc1ccccc1OC)c1ccccc1)CC1CC1)O |
| Gibbs energy | -1583.354721 |
| Thermal correction to Energy | 0.742184 |
| Thermal correction to Enthalpy | 0.743128 |
| Thermal correction to Gibbs energy | 0.633048 |
