| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CC(=C(N1CC(C)C)C)/C=C(\C#N)/C(=O)OCC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2 |
| Molar mass | 466.20386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.47301 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.559794 |
| InChI | InChI=1/C25H30N4O3S/c1-14(2)12-29-15(3)9-17(16(29)4)10-18(11-26)25(31)32-13-21-27-23(30)22-19-7-5-6-8-20(19)33-24(22)28-21/h10,14-15,20H,5-9,12-13H2,1-4H3/t15-,20-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1803.519427 |
| Input SMILES | N#C/C(=C\C1=C(C)N([C@H](C1)C)CC(C)C)/C(=O)OCC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H30N4O3S/c1-14(2)12-29-15(3)9-17(16(29)4)10-18(11-26)25(31)32-13-21-27-23(30)22-19-7-5-6-8-20(19)33-24(22)28-21/h10,14-15,20H,5-9,12-13H2,1-4H3/t15-,20-/m0/s1 |
| Total Energy | -1803.489152 |
| Entropy | 3.243938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1803.488208 |
| Standard InChI Key | InChIKey=PJCOOWKJCJDMMT-YWZLYKJASA-N |
| Final Isomeric SMILES | C[C]1[C](C[C@H](C)N1CC(C)C)C=C(C#N)C(=O)OCC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2 |
| SMILES | N#C/C(=[CH][C]1[C](C)N([C@H](C1)C)CC(C)C)/C(=O)OCC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3 |
| Gibbs energy | -1803.584926 |
| Thermal correction to Energy | 0.590069 |
| Thermal correction to Enthalpy | 0.591013 |
| Thermal correction to Gibbs energy | 0.494295 |
