| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)c1c2c(sc1NC(=O)/C(=C/c3ccccc3F)/C#N)CCCC2 |
| Molar mass | 397.12603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14567 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.406238 |
| InChI | InChI=1/C21H20FN3O2S/c1-2-24-20(27)18-15-8-4-6-10-17(15)28-21(18)25-19(26)14(12-23)11-13-7-3-5-9-16(13)22/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,24,27)(H,25,26)/b14-11+/f/h24-25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1616.519792 |
| Input SMILES | CCNC(=O)c1c(NC(=O)/C(=C/c2ccccc2F)/C#N)sc2c1CCCC2 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H20FN3O2S/c1-2-24-20(27)18-15-8-4-6-10-17(15)28-21(18)25-19(26)14(12-23)11-13-7-3-5-9-16(13)22/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,24,27)(H,25,26)/b14-11+ |
| Total Energy | -1616.49507 |
| Entropy | 2.842730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.494126 |
| Standard InChI Key | InChIKey=BHZDQMSCPZACCO-SDNWHVSQSA-N |
| Final Isomeric SMILES | CCNC(=O)[C]1[C](NC(=O)\C(=C\[C]2[CH][CH][CH][CH][C]2F)C#N)SC3=C1CCCC3 |
| SMILES | CCNC(=O)[C]1[C](SC2=[C]1CCCC2)NC(=O)/C(=C/[C]1[CH][CH][CH][CH][C]1F)/C#N |
| Gibbs energy | -1616.578882 |
| Thermal correction to Energy | 0.43096 |
| Thermal correction to Enthalpy | 0.431904 |
| Thermal correction to Gibbs energy | 0.347147 |
