| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CC[C@@H](C1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)C4CCOCC4 |
| Molar mass | 394.29439 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.13782 |
| Number of basis functions | 496 |
| Zero Point Vibrational Energy | 0.649874 |
| InChI | InChI=1/C21H38N4O3/c1-24-9-2-16(13-24)12-23-19(26)18-14-25(15-21(18)5-7-22-8-6-21)20(27)17-3-10-28-11-4-17/h16-18,24H,2-15,22H2,1H3,(H,23,26)/t16-,18+/m1/s1/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1258.654446 |
| Input SMILES | C[NH+]1CC[C@@H](C1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)C1CCOCC1 |
| Number of orbitals | 496 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C21H38N4O3/c1-24-9-2-16(13-24)12-23-19(26)18-14-25(15-21(18)5-7-22-8-6-21)20(27)17-3-10-28-11-4-17/h16-18,24H,2-15,22H2,1H3,(H,23,26)/t16-,18+/m1/s1 |
| Total Energy | -1258.628811 |
| Entropy | 2.842898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1258.627867 |
| Standard InChI Key | InChIKey=YCFXNPAVCZYQQQ-AEFFLSMTSA-N |
| Final Isomeric SMILES | C[NH]1CC[C@H](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)C4CCOCC4)C1 |
| SMILES | C[NH]1CC[C@@H](C1)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)C1CCOCC1 |
| Gibbs energy | -1258.712628 |
| Thermal correction to Energy | 0.675509 |
| Thermal correction to Enthalpy | 0.676453 |
| Thermal correction to Gibbs energy | 0.591692 |
