| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN2CCNC(=O)[C@@H]2CC(=O)OCCC |
| Molar mass | 454.24275 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.65648 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.60697 |
| InChI | InChI=1/C21H34N4O7/c1-3-5-11-32-19(28)13-16-21(30)23-7-9-25(16)17(26)14-24-8-6-22-20(29)15(24)12-18(27)31-10-4-2/h15-16H,3-14H2,1-2H3,(H,22,29)(H,23,30)/t15-,16+/m0/s1/f/h22-23H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1556.342553 |
| Input SMILES | CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCNC(=O)[C@@H]1CC(=O)OCCC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C21H34N4O7/c1-3-5-11-32-19(28)13-16-21(30)23-7-9-25(16)17(26)14-24-8-6-22-20(29)15(24)12-18(27)31-10-4-2/h15-16H,3-14H2,1-2H3,(H,22,29)(H,23,30)/t15-,16+/m0/s1 |
| Total Energy | -1556.310665 |
| Entropy | 3.432467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.30972 |
| Standard InChI Key | InChIKey=LVYOFZAENPNJEG-JKSUJKDBSA-N |
| Final Isomeric SMILES | CCCCOC(=O)C[C@H]1N(CCNC1=O)C(=O)CN2CCNC(=O)[C@@H]2CC(=O)OCCC |
| SMILES | CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCNC(=O)[C@@H]1CC(=O)OCCC |
| Gibbs energy | -1556.412059 |
| Thermal correction to Energy | 0.638858 |
| Thermal correction to Enthalpy | 0.639802 |
| Thermal correction to Gibbs energy | 0.537464 |
