| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC4CCC(CNC(=O)[C@@H]1CCCN1C(=O)CC(c2ccccc2)c3ccccn3)CC4 |
| Molar mass | 434.26818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.137 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.61478 |
| InChI | InChI=1/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19-,21+,22-,24-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1371.329631 |
| Input SMILES | NC1CCC(CC1)CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccn1)c1ccccc1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19-,21+,22-,24-/m0/s1 |
| Total Energy | -1371.301695 |
| Entropy | 3.203086D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1371.30075 |
| Standard InChI Key | InChIKey=RNMRZBAGAMQNNF-OHCHIEETSA-N |
| Final Isomeric SMILES | N[C@@H]1CC[C@@H](CC1)CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][N]4 |
| SMILES | N[C@@H]1CC[C@@H](CC1)C[NH][C](=O)[C@@H]1CCCN1C(=O)C[C@H]([C]1[CH][CH][CH][CH][N]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1371.39625 |
| Thermal correction to Energy | 0.642716 |
| Thermal correction to Enthalpy | 0.64366 |
| Thermal correction to Gibbs energy | 0.54816 |
