| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCN(Cc1c(noc1N(C)C(C)C)c2ccccc2)C(=S)Nc3ccc(cc3)F |
| Molar mass | 468.23591 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41726 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.596352 |
| InChI | InChI=1/C26H34FN4OS/c1-18(2)15-16-31(26(33)28-22-13-11-21(27)12-14-22)17-23-24(20-9-7-6-8-10-20)29-32-25(23)30(5)19(3)4/h6-14,18-19,28,33H,15-17H2,1-5H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1792.734126 |
| Input SMILES | CC(CCN(C(=S)Nc1ccc(cc1)F)Cc1c(onc1c1ccccc1)N(C(C)C)C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H34FN4OS/c1-18(2)15-16-31(26(33)28-22-13-11-21(27)12-14-22)17-23-24(20-9-7-6-8-10-20)29-32-25(23)30(5)19(3)4/h6-14,18-19,28,33H,15-17H2,1-5H3 |
| Total Energy | -1792.70301 |
| Entropy | 3.315009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1792.702066 |
| Standard InChI Key | InChIKey=ZVKGGLIWHIPAML-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CCN(C[C]1[C]([N]O[C]1N(C)C(C)C)[C]2[CH][CH][CH][CH][CH]2)[C](S)N[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | CC(CC[N]([C](S)N[C]1[CH][CH][C]([CH][CH]1)F)C[C]1[C](O[N][C]1[C]1[CH][CH][CH][CH][CH]1)N(C(C)C)C)C |
| Gibbs energy | -1792.800903 |
| Thermal correction to Energy | 0.627468 |
| Thermal correction to Enthalpy | 0.628412 |
| Thermal correction to Gibbs energy | 0.529575 |
