| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NC3CC3)\[O-])c4ccc(cc4)C(C)C)C(=O)OC(C)C |
| Molar mass | 452.20079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.07301 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.546937 |
| InChI | InChI=1/C25H30N3O3S/c1-14(2)17-6-8-18(9-7-17)23-22(24(30)31-15(3)4)16(5)26-25-28(23)20(13-32-25)12-21(29)27-19-10-11-19/h6-9,12-15,19,23H,10-11H2,1-5H3,(H,27,29)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1749.069407 |
| Input SMILES | CC(OC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1)C(C)C)C(=CS2)/C=C(/NC1CC1)\[O-])C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H30N3O3S/c1-14(2)17-6-8-18(9-7-17)23-22(24(30)31-15(3)4)16(5)26-25-28(23)20(13-32-25)12-21(29)27-19-10-11-19/h6-9,12-15,19,23H,10-11H2,1-5H3,(H,27,29)/t23-/m1/s1 |
| Total Energy | -1749.038751 |
| Entropy | 3.259198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.037807 |
| Standard InChI Key | InChIKey=XYIJMCQSZLXBRE-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH]C(=O)NC3CC3)N2[C@H]([C]4[CH][CH][C]([CH][CH]4)C(C)C)[C]1C(=O)OC(C)C |
| SMILES | CC(O[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C](=CS2)[CH][C](=O)NC1CC1)C)=O)C |
| Gibbs energy | -1749.13498 |
| Thermal correction to Energy | 0.577593 |
| Thermal correction to Enthalpy | 0.578537 |
| Thermal correction to Gibbs energy | 0.481364 |
