| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(=C(C(=O)C1)/C=N/CCN2CCN(CC2)[C@@H]3CC(=O)N(C3=O)c4ccccc4)[O-])C |
| Molar mass | 451.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.32961 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.57587 |
| InChI | InChI=1/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1481.472679 |
| Input SMILES | [O-]C1=C(/C=N/CCN2CCN(CC2)[C@@H]2CC(=O)N(C2=O)c2ccccc2)C(=O)CC(C1)(C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H31N4O4/c1-25(2)15-21(30)19(22(31)16-25)17-26-8-9-27-10-12-28(13-11-27)20-14-23(32)29(24(20)33)18-6-4-3-5-7-18/h3-7,17,20H,8-16H2,1-2H3/t20-/m1/s1 |
| Total Energy | -1481.443907 |
| Entropy | 3.180949D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1481.442963 |
| Standard InChI Key | InChIKey=CLRRTSMKARXNSM-HXUWFJFHSA-N |
| Final Isomeric SMILES | CC1(C)CC(=O)[C](C=NCCN2CCN(CC2)[C@@H]3CC(=O)N([C]4[CH][CH][CH][CH][CH]4)C3=O)C(=O)C1 |
| SMILES | O=C1[C@@H](CC(=O)N1[C]1[CH][CH][CH][CH][CH]1)[N@@]1CCN(CC1)CC/N=[CH][C]1[C](=O)CC(C[C]1=O)(C)C |
| Gibbs energy | -1481.537803 |
| Thermal correction to Energy | 0.604641 |
| Thermal correction to Enthalpy | 0.605586 |
| Thermal correction to Gibbs energy | 0.510746 |
