| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)C(=O)[C@H]1CCCN(C1)C(=O)c2coc(n2)C[NH+]3CCN(CC3)C[C@](C)(C=C)O |
| Molar mass | 462.30803 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31005 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.692752 |
| InChI | InChI=1/C24H40N5O4/c1-5-24(4,32)18-27-13-11-26(12-14-27)16-21-25-20(17-33-21)23(31)29-10-8-9-19(15-29)22(30)28(6-2)7-3/h5,17,19,26,32H,1,6-16,18H2,2-4H3/t19-,24-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1502.903082 |
| Input SMILES | CCN(C(=O)[C@H]1CCCN(C1)C(=O)c1coc(n1)C[NH+]1CCN(CC1)C[C@](C=C)(O)C)CC |
| Number of orbitals | 575 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C24H40N5O4/c1-5-24(4,32)18-27-13-11-26(12-14-27)16-21-25-20(17-33-21)23(31)29-10-8-9-19(15-29)22(30)28(6-2)7-3/h5,17,19,26,32H,1,6-16,18H2,2-4H3/t19-,24-/m0/s1 |
| Total Energy | -1502.87097 |
| Entropy | 3.439309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1502.870026 |
| Standard InChI Key | InChIKey=MIVVGEVOUROTBM-CYFREDJKSA-N |
| Final Isomeric SMILES | CCN(CC)C(=O)[C@H]1CCCN(C1)C(=O)c2coc(C[NH]3CCN(CC3)C[C@@](C)(O)C=C)n2 |
| SMILES | CCN(C(=O)[C@H]1CCC[N]([C](=O)c2coc(n2)C[NH]2CCN(CC2)C[C@](C=C)(O)C)C1)CC |
| Gibbs energy | -1502.972569 |
| Thermal correction to Energy | 0.724864 |
| Thermal correction to Enthalpy | 0.725808 |
| Thermal correction to Gibbs energy | 0.623265 |
