| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)C[C@H](COc2ccc(cc2)C[NH2+]CC(CC=C)(CC=C)O)O |
| Molar mass | 405.29914 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1574 |
| Number of basis functions | 513 |
| Zero Point Vibrational Energy | 0.657846 |
| InChI | InChI=1/C23H39N3O3/c1-4-10-23(28,11-5-2)19-24-16-20-6-8-22(9-7-20)29-18-21(27)17-26-14-12-25(3)13-15-26/h4-9,21,25,27-28H,1-2,10-19,24H2,3H3/t21-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1280.42807 |
| Input SMILES | C=CCC(C[NH2+]Cc1ccc(cc1)OC[C@@H](CN1CC[NH+](CC1)C)O)(CC=C)O |
| Number of orbitals | 513 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C23H39N3O3/c1-4-10-23(28,11-5-2)19-24-16-20-6-8-22(9-7-20)29-18-21(27)17-26-14-12-25(3)13-15-26/h4-9,21,25,27-28H,1-2,10-19,24H2,3H3/t21-/m1/s1 |
| Total Energy | -1280.398484 |
| Entropy | 3.224317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1280.39754 |
| Standard InChI Key | InChIKey=CXSNVAOVJOVTPS-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[NH]1CCN(CC1)C[C@@H](O)CO[C]2[CH][CH][C]([CH][CH]2)C[NH2]CC(O)(CC=C)CC=C |
| SMILES | C=CCC(CC=C)(C[NH2]C[C]1[CH][CH][C]([CH][CH]1)OC[C@@H](CN1CC[NH](CC1)C)O)O |
| Gibbs energy | -1280.493673 |
| Thermal correction to Energy | 0.687432 |
| Thermal correction to Enthalpy | 0.688376 |
| Thermal correction to Gibbs energy | 0.592243 |
