| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)CCCOc3ccc(cc3Cl)Cl |
| Molar mass | 512.06521 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73536 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.424939 |
| InChI | InChI=1/C22H20Cl2F2N4O2S/c1-2-9-30-20(4-3-10-32-19-8-5-14(23)11-16(19)24)28-29-22(30)33-13-21(31)27-15-6-7-17(25)18(26)12-15/h2,5-8,11-12H,1,3-4,9-10,13H2,(H,27,31)/f/h27H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2727.139543 |
| Input SMILES | C=CCn1c(CCCOc2ccc(cc2Cl)Cl)nnc1SCC(=O)Nc1ccc(c(c1)F)F |
| Number of orbitals | 547 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H20Cl2F2N4O2S/c1-2-9-30-20(4-3-10-32-19-8-5-14(23)11-16(19)24)28-29-22(30)33-13-21(31)27-15-6-7-17(25)18(26)12-15/h2,5-8,11-12H,1,3-4,9-10,13H2,(H,27,31) |
| Total Energy | -2727.109283 |
| Entropy | 3.438035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2727.108339 |
| Standard InChI Key | InChIKey=IPGWQICOPUHBFC-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][C]1F)NC(=O)CS[C]2[N]N=C(CCCO[C]3[CH][CH][C](Cl)[CH][C]3Cl)N2CC=C |
| SMILES | C=CCN1C(=[N][N][C]1SCC(=O)N[C]1[CH][CH][C]([C]([CH]1)F)F)CCCO[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2727.210844 |
| Thermal correction to Energy | 0.4552 |
| Thermal correction to Enthalpy | 0.456144 |
| Thermal correction to Gibbs energy | 0.353639 |
