| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(no1)CSCC(=O)OCCCc2c(cccc2Cl)F |
| Molar mass | 358.05542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.56503 |
| Number of basis functions | 385 |
| Zero Point Vibrational Energy | 0.319517 |
| InChI | InChI=1/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 |
| Number of occupied orbitals | 93 |
| Energy at 0K | -1866.918615 |
| Input SMILES | O=C(CSCc1noc(n1)C)OCCCc1c(F)cccc1Cl |
| Number of orbitals | 385 |
| Number of virtual orbitals | 292 |
| Standard InChI | InChI=1S/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 |
| Total Energy | -1866.896654 |
| Entropy | 2.743720D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.89571 |
| Standard InChI Key | InChIKey=VLTGLLGXRAINIK-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1onc(CSCC(=O)OCCC[C]2[C](F)[CH][CH][CH][C]2Cl)n1 |
| SMILES | O=C(CSC[C]1=NOC(=[N]1)C)OCCC[C]1[C]([CH][CH][CH][C]1Cl)F |
| Gibbs energy | -1866.977514 |
| Thermal correction to Energy | 0.341478 |
| Thermal correction to Enthalpy | 0.342422 |
| Thermal correction to Gibbs energy | 0.260617 |
