| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCCN4CCOCC4)C(F)(F)F |
| Molar mass | 488.17051 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25971 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.525011 |
| InChI | InChI=1/C21H28F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,26,29-30,33H,4-9,11H2,(H,25,31)/t14-,15-,16-,17-,18+/m1/s1/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2023.515647 |
| Input SMILES | O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1N(C(=S)N2)c1cccc(c1)C(F)(F)F)O)NCCN1CCOCC1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C21H28F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,26,29-30,33H,4-9,11H2,(H,25,31)/t14-,15-,16-,17-,18+/m1/s1 |
| Total Energy | -2023.486795 |
| Entropy | 3.202650D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2023.485851 |
| Standard InChI Key | InChIKey=VFLYGUGHFMNDPP-ZKXLYKBJSA-N |
| Final Isomeric SMILES | O[C@@H]1C[C@H]([C@@H]2[C@@H](N[C](S)N2[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)[C@H]1O)C(=O)NCCN4CCOCC4 |
| SMILES | O=C([C@@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1[N@@]([C]([NH]2)S)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)O)NCCN1CCOCC1 |
| Gibbs energy | -2023.581338 |
| Thermal correction to Energy | 0.553862 |
| Thermal correction to Enthalpy | 0.554806 |
| Thermal correction to Gibbs energy | 0.45932 |
