| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC[C@@H](C[NH+](CCOC)Cc1c(nn(c1Oc2ccc(cc2)C)c3ccccc3)CC)O |
| Molar mass | 496.31753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95006 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.730968 |
| InChI | InChI=1/C29H42N3O4/c1-5-7-18-35-22-25(33)20-31(17-19-34-4)21-27-28(6-2)30-32(24-11-9-8-10-12-24)29(27)36-26-15-13-23(3)14-16-26/h8-16,25,31,33H,5-7,17-22H2,1-4H3/t25-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1584.464225 |
| Input SMILES | CCCCOC[C@@H](C[NH+](Cc1c(CC)nn(c1Oc1ccc(cc1)C)c1ccccc1)CCOC)O |
| Number of orbitals | 624 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C29H42N3O4/c1-5-7-18-35-22-25(33)20-31(17-19-34-4)21-27-28(6-2)30-32(24-11-9-8-10-12-24)29(27)36-26-15-13-23(3)14-16-26/h8-16,25,31,33H,5-7,17-22H2,1-4H3/t25-/m1/s1 |
| Total Energy | -1584.427782 |
| Entropy | 3.852625D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1584.426837 |
| Standard InChI Key | InChIKey=XZZQQVVLZQKVNA-RUZDIDTESA-N |
| Final Isomeric SMILES | CCCCOC[C@H](O)C[NH](CCOC)Cc1c(CC)nn(c2ccccc2)c1Oc3ccc(C)cc3 |
| SMILES | CCCCOC[C@@H](C[NH](Cc1c(CC)nn(c1Oc1ccc(cc1)C)c1ccccc1)CCOC)O |
| Gibbs energy | -1584.541703 |
| Thermal correction to Energy | 0.767411 |
| Thermal correction to Enthalpy | 0.768355 |
| Thermal correction to Gibbs energy | 0.65349 |
