| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccccc3F)C(=CS2)/C=C(/NC4CCCCC4)\[O-])C |
| Molar mass | 456.17572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.06865 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.513484 |
| InChI | InChI=1/C24H27FN3O3S/c1-3-31-23(30)21-15(2)26-24-28(22(21)18-11-7-8-12-19(18)25)17(14-32-24)13-20(29)27-16-9-5-4-6-10-16/h7-8,11-14,16,22,27H,3-6,9-10H2,1-2H3/t22-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1808.961225 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccccc1F)C(=CS2)/C=C(/NC1CCCCC1)\[O-] |
| Number of orbitals | 538 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H27FN3O3S/c1-3-31-23(30)21-15(2)26-24-28(22(21)18-11-7-8-12-19(18)25)17(14-32-24)13-20(29)27-16-9-5-4-6-10-16/h7-8,11-14,16,22,27H,3-6,9-10H2,1-2H3/t22-/m1/s1 |
| Total Energy | -1808.932912 |
| Entropy | 3.057287D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1808.931968 |
| Standard InChI Key | InChIKey=SXGDGPIZNYQQJI-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NC3CCCCC3)N2[C@@H]1[C]4[CH][CH][CH][CH][C]4F |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][CH][C]1F)[C](=CS2)[CH][C]([O])NC1CCCCC1)C)=O |
| Gibbs energy | -1809.023121 |
| Thermal correction to Energy | 0.541797 |
| Thermal correction to Enthalpy | 0.542741 |
| Thermal correction to Gibbs energy | 0.451588 |
