| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/N3CCCC3)\[O-])c4ccc(cc4)OC)C(=O)OC(C)(C)C |
| Molar mass | 468.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.11627 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.5548 |
| InChI | InChI=1/C25H30N3O4S/c1-16-21(23(30)32-25(2,3)4)22(17-8-10-19(31-5)11-9-17)28-18(15-33-24(28)26-16)14-20(29)27-12-6-7-13-27/h8-11,14-15,22H,6-7,12-13H2,1-5H3/t22-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1823.936776 |
| Input SMILES | COc1ccc(cc1)[C@H]1N2C(=CSC2=NC(=C1C(=O)OC(C)(C)C)C)/C=C(/N1CCCC1)\[O-] |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30N3O4S/c1-16-21(23(30)32-25(2,3)4)22(17-8-10-19(31-5)11-9-17)28-18(15-33-24(28)26-16)14-20(29)27-12-6-7-13-27/h8-11,14-15,22H,6-7,12-13H2,1-5H3/t22-/m1/s1 |
| Total Energy | -1823.906138 |
| Entropy | 3.227704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.905194 |
| Standard InChI Key | InChIKey=YXKWUWKZSPGLAA-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])N4CCCC4)N23)C(=O)OC(C)(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1[N]2[C](SC=[C]2[CH][C]([O])N2CCCC2)[N][C]([C]1[C](=O)OC(C)(C)C)C |
| Gibbs energy | -1824.001428 |
| Thermal correction to Energy | 0.585439 |
| Thermal correction to Enthalpy | 0.586383 |
| Thermal correction to Gibbs energy | 0.490149 |
