| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+](C3CCCCC3)[C@@H](c4nnnn4C5CCCC5)C(C)C |
| Molar mass | 493.3291 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5454 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.72741 |
| InChI | InChI=1/C28H45N6O2/c1-4-36-24-14-15-25-20(17-24)16-21(28(35)29-25)18-33(22-10-6-5-7-11-22)26(19(2)3)27-30-31-32-34(27)23-12-8-9-13-23/h14-17,19,22-23,26-27,30-33H,4-13,18H2,1-3H3,(H,29,35)/t26-,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1559.650886 |
| Input SMILES | CCOc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+]([C@@H](c1nnnn1C1CCCC1)C(C)C)C1CCCCC1 |
| Number of orbitals | 622 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C28H45N6O2/c1-4-36-24-14-15-25-20(17-24)16-21(28(35)29-25)18-33(22-10-6-5-7-11-22)26(19(2)3)27-30-31-32-34(27)23-12-8-9-13-23/h14-17,19,22-23,26-27,30-33H,4-13,18H2,1-3H3,(H,29,35)/t26-,27+/m1/s1 |
| Total Energy | -1559.618564 |
| Entropy | 3.399899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1559.617619 |
| Standard InChI Key | InChIKey=SQINGGXVJYHUFS-SXOMAYOGSA-N |
| Final Isomeric SMILES | CCOc1ccc2NC(=O)C(=Cc2c1)C[NH](C3CCCCC3)[C@H](C(C)C)[C@H]4NNNN4C5CCCC5 |
| SMILES | CCOc1ccc2c(c1)cc(c(=O)[nH]2)C[NH]([C@@H]([C@H]1NNNN1C1CCCC1)C(C)C)C1CCCCC1 |
| Gibbs energy | -1559.718987 |
| Thermal correction to Energy | 0.759733 |
| Thermal correction to Enthalpy | 0.760677 |
| Thermal correction to Gibbs energy | 0.659309 |
