| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1C(=O)c2c(ncn2C[C@@]1(C)C(=O)NCCC(C)C)C(=O)NCCN3CCOCC3 |
| Molar mass | 462.29545 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06135 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.664571 |
| InChI | InChI=1/C23H38N6O4/c1-5-9-29-21(31)19-18(20(30)24-8-10-27-11-13-33-14-12-27)26-16-28(19)15-23(29,4)22(32)25-7-6-17(2)3/h16-17H,5-15H2,1-4H3,(H,24,30)(H,25,32)/t23-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1518.612437 |
| Input SMILES | CCCN1C(=O)c2n(C[C@@]1(C)C(=O)NCCC(C)C)cnc2C(=O)NCCN1CCOCC1 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C23H38N6O4/c1-5-9-29-21(31)19-18(20(30)24-8-10-27-11-13-33-14-12-27)26-16-28(19)15-23(29,4)22(32)25-7-6-17(2)3/h16-17H,5-15H2,1-4H3,(H,24,30)(H,25,32)/t23-/m0/s1 |
| Total Energy | -1518.579679 |
| Entropy | 3.532484D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1518.578735 |
| Standard InChI Key | InChIKey=OXMCEBRVHAAFRJ-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCN1C(=O)[C]2[C]([N][CH]N2C[C@@]1(C)C(=O)NCCC(C)C)C(=O)NCCN3CCOCC3 |
| SMILES | CCCN1C(=O)[C]2[C]([N][CH][N@]2C[C@@]1(C)[C]([NH]CCC(C)C)=O)C(=O)NCCN1CCOCC1 |
| Gibbs energy | -1518.684056 |
| Thermal correction to Energy | 0.697329 |
| Thermal correction to Enthalpy | 0.698273 |
| Thermal correction to Gibbs energy | 0.592952 |
