| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1cnn2c1nc(cc2[O-])CN[C@H](c3ccc(cc3)C(C)(C)C)C(C)C |
| Molar mass | 423.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83248 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.560379 |
| InChI | InChI=1/C24H31N4O3/c1-7-31-23(30)19-14-26-28-20(29)12-18(27-22(19)28)13-25-21(15(2)3)16-8-10-17(11-9-16)24(4,5)6/h8-12,14-15,21,25H,7,13H2,1-6H3/t21-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1368.773475 |
| Input SMILES | CCOC(=O)c1cnn2c1nc(CN[C@H](c1ccc(cc1)C(C)(C)C)C(C)C)cc2[O-] |
| Number of orbitals | 527 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C24H31N4O3/c1-7-31-23(30)19-14-26-28-20(29)12-18(27-22(19)28)13-25-21(15(2)3)16-8-10-17(11-9-16)24(4,5)6/h8-12,14-15,21,25H,7,13H2,1-6H3/t21-/m0/s1 |
| Total Energy | -1368.744498 |
| Entropy | 3.126614D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1368.743554 |
| Standard InChI Key | InChIKey=HIZCKTLSQBLOCJ-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][N]N2[C]1[N][C]([CH]C2=O)CN[C@H]([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)C(C)C |
| SMILES | CCO[C]([C]1[CH][N]N2[C]1[N][C]([CH][C]2=O)CN[C@H]([C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C(C)C)=O |
| Gibbs energy | -1368.836774 |
| Thermal correction to Energy | 0.589356 |
| Thermal correction to Enthalpy | 0.5903 |
| Thermal correction to Gibbs energy | 0.497079 |
