| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)OCc2c3c(cccc3sc2C(=O)N4CCC(CC4)C(=O)N)F |
| Molar mass | 412.12569 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62433 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.427141 |
| InChI | InChI=1/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26)/f/h24H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1675.364189 |
| Input SMILES | NC(=O)C1CCN(CC1)C(=O)c1sc2c(c1COc1ccccc1)c(F)ccc2 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C22H21FN2O3S/c23-17-7-4-8-18-19(17)16(13-28-15-5-2-1-3-6-15)20(29-18)22(27)25-11-9-14(10-12-25)21(24)26/h1-8,14H,9-13H2,(H2,24,26) |
| Total Energy | -1675.339962 |
| Entropy | 2.821432D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1675.339018 |
| Standard InChI Key | InChIKey=HPRPSZMNOJZWAG-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)C1CCN(CC1)C(=O)C2=C(CO[C]3[CH][CH][CH][CH][CH]3)[C]4[C](F)[CH][CH][CH][C]4S2 |
| SMILES | NC(=O)[C@@H]1CCN(CC1)C(=O)C1=[C]([C]2[C]([CH][CH][CH][C]2F)S1)CO[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1675.423139 |
| Thermal correction to Energy | 0.451368 |
| Thermal correction to Enthalpy | 0.452312 |
| Thermal correction to Gibbs energy | 0.368191 |
