| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH2+]CCC[NH2+]Cc1ccc(cc1)OC[C@H](c2ccc3c(c2)n(c(=O)n3C)C)O |
| Molar mass | 400.24744 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.53504 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.572635 |
| InChI | InChI=1/C22H32N4O3/c1-23-11-4-12-24-14-16-5-8-18(9-6-16)29-15-21(27)17-7-10-19-20(13-17)26(3)22(28)25(19)2/h5-10,13,21,27H,4,11-12,14-15,23-24H2,1-3H3/t21-/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1293.054282 |
| Input SMILES | C[NH2+]CCC[NH2+]Cc1ccc(cc1)OC[C@H](c1ccc2c(c1)n(C)c(=O)n2C)O |
| Number of orbitals | 499 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C22H32N4O3/c1-23-11-4-12-24-14-16-5-8-18(9-6-16)29-15-21(27)17-7-10-19-20(13-17)26(3)22(28)25(19)2/h5-10,13,21,27H,4,11-12,14-15,23-24H2,1-3H3/t21-/m1/s1 |
| Total Energy | -1293.025981 |
| Entropy | 3.137582D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1293.025037 |
| Standard InChI Key | InChIKey=SGBDLKXDYISTLN-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[NH2]CCC[NH2]C[C]1[CH][CH][C]([CH][CH]1)OC[C@@H](O)[C]2[CH][CH][C]3[C]([CH]2)N(C)C(=O)N3C |
| SMILES | C[NH2]CCC[NH2]C[C]1[CH][CH][C]([CH][CH]1)OC[C@H]([C]1[CH][CH][C]2[C]([CH]1)N(C)C(=O)N2C)O |
| Gibbs energy | -1293.118584 |
| Thermal correction to Energy | 0.600936 |
| Thermal correction to Enthalpy | 0.60188 |
| Thermal correction to Gibbs energy | 0.508333 |
