| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)CN(c2ccc3c(c2)OCCO3)C(=O)Cn4ccc(n4)C(F)(F)F |
| Molar mass | 423.08645 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.58624 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.360572 |
| InChI | InChI=1/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1812.171754 |
| Input SMILES | O=C(N(c1ccc2c(c1)OCCO2)Cc1cccs1)Cn1ccc(n1)C(F)(F)F |
| Number of orbitals | 471 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 |
| Total Energy | -1812.14846 |
| Entropy | 2.819520D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1812.147516 |
| Standard InChI Key | InChIKey=YTYLUZJIKJSUHK-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH]N(CC(=O)N(Cc2sccc2)[C]3[CH][CH][C]4OCCO[C]4[CH]3)[N]1 |
| SMILES | O=C(N([C]1[CH][CH][C]2[C]([CH]1)OCCO2)CC1=[CH][CH]=CS1)C[N]1[CH][CH][C]([N]1)C(F)(F)F |
| Gibbs energy | -1812.23158 |
| Thermal correction to Energy | 0.383866 |
| Thermal correction to Enthalpy | 0.38481 |
| Thermal correction to Gibbs energy | 0.300746 |
