| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1csc(n1)NC(=O)CSc2c(ccc(n2)c3ccc(c(c3)OC)OC)C#N |
| Molar mass | 426.08203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76445 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.380813 |
| InChI | InChI=1/C20H18N4O3S2/c1-12-10-29-20(22-12)24-18(25)11-28-19-14(9-21)4-6-15(23-19)13-5-7-16(26-2)17(8-13)27-3/h4-8,10H,11H2,1-3H3,(H,22,24,25)/f/h24H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2004.856488 |
| Input SMILES | N#Cc1ccc(nc1SCC(=O)Nc1scc(n1)C)c1ccc(c(c1)OC)OC |
| Number of orbitals | 479 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C20H18N4O3S2/c1-12-10-29-20(22-12)24-18(25)11-28-19-14(9-21)4-6-15(23-19)13-5-7-16(26-2)17(8-13)27-3/h4-8,10H,11H2,1-3H3,(H,22,24,25) |
| Total Energy | -2004.830036 |
| Entropy | 2.994030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2004.829091 |
| Standard InChI Key | InChIKey=WWCQHHPTUJRNTP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C]2[CH][CH][C](C#N)[C]([N]2)SCC(=O)Nc3scc(C)n3 |
| SMILES | N#C[C]1[CH][CH][C]([N][C]1SCC(=O)N[C]1SC=[C]([N]=1)C)[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -2004.918358 |
| Thermal correction to Energy | 0.407266 |
| Thermal correction to Enthalpy | 0.40821 |
| Thermal correction to Gibbs energy | 0.318944 |
