| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)F |
| Molar mass | 448.16208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13127 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.496723 |
| InChI | InChI=1/C26H25FN2O2S/c27-17-12-10-16(11-13-17)19-14-24(31)29(21-7-5-8-22(30)25(19)21)26-20(15-28)18-6-3-1-2-4-9-23(18)32-26/h10-13,19H,1-9,14H2/t19-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1754.219872 |
| Input SMILES | N#Cc1c(sc2c1CCCCCC2)N1C(=O)C[C@@H](C2=C1CCCC2=O)c1ccc(cc1)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C26H25FN2O2S/c27-17-12-10-16(11-13-17)19-14-24(31)29(21-7-5-8-22(30)25(19)21)26-20(15-28)18-6-3-1-2-4-9-23(18)32-26/h10-13,19H,1-9,14H2/t19-/m1/s1 |
| Total Energy | -1754.193953 |
| Entropy | 2.857723D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1754.193008 |
| Standard InChI Key | InChIKey=ZEFVFTZAZMPPCK-LJQANCHMSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4sc5CCCCCCc5c4C#N |
| SMILES | N#C[C]1=[C](SC2=[C]1CCCCCC2)N1C(=O)C[C@@H](C2=C1CCCC2=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1754.278211 |
| Thermal correction to Energy | 0.522643 |
| Thermal correction to Enthalpy | 0.523587 |
| Thermal correction to Gibbs energy | 0.438384 |
