| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1c(nnc1SCC(=O)Nc2ncc(s2)Cc3cccc(c3)Cl)Cc4ccccc4 |
| Molar mass | 495.09543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90869 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.455632 |
| InChI | InChI=1/C24H22ClN5OS2/c1-2-11-30-21(14-17-7-4-3-5-8-17)28-29-24(30)32-16-22(31)27-23-26-15-20(33-23)13-18-9-6-10-19(25)12-18/h2-10,12,15H,1,11,13-14,16H2,(H,26,27,31)/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2522.783028 |
| Input SMILES | C=CCn1c(SCC(=O)Nc2ncc(s2)Cc2cccc(c2)Cl)nnc1Cc1ccccc1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H22ClN5OS2/c1-2-11-30-21(14-17-7-4-3-5-8-17)28-29-24(30)32-16-22(31)27-23-26-15-20(33-23)13-18-9-6-10-19(25)12-18/h2-10,12,15H,1,11,13-14,16H2,(H,26,27,31) |
| Total Energy | -2522.75407 |
| Entropy | 3.338219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2522.753126 |
| Standard InChI Key | InChIKey=KJLCKBLYWQEJIY-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)Cc2sc(NC(=O)CS[C]3[N]N=C(C[C]4[CH][CH][CH][CH][CH]4)N3CC=C)nc2 |
| SMILES | C=CCN1[C]([N][N]=C1C[C]1[CH][CH][CH][CH][CH]1)SCC(=O)N[C]1=[N][CH]=C(S1)C[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2522.852655 |
| Thermal correction to Energy | 0.484589 |
| Thermal correction to Enthalpy | 0.485533 |
| Thermal correction to Gibbs energy | 0.386004 |
