| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)c2nnc(n2CCC(=O)[O-])SCC(=O)Nc3ccc4c(c3)CCC4 |
| Molar mass | 427.08986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41426 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.395478 |
| InChI | InChI=1/C20H19N4O3S2/c25-17(21-15-7-6-13-3-1-4-14(13)11-15)12-29-20-23-22-19(16-5-2-10-28-16)24(20)9-8-18(26)27/h2,5-7,10-11H,1,3-4,8-9,12H2,(H,21,25)/f/h21H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2005.470269 |
| Input SMILES | O=C(Nc1ccc2c(c1)CCC2)CSc1nnc(n1CCC(=O)[O-])c1cccs1 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H19N4O3S2/c25-17(21-15-7-6-13-3-1-4-14(13)11-15)12-29-20-23-22-19(16-5-2-10-28-16)24(20)9-8-18(26)27/h2,5-7,10-11H,1,3-4,8-9,12H2,(H,21,25) |
| Total Energy | -2005.445087 |
| Entropy | 2.996680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2005.444143 |
| Standard InChI Key | InChIKey=MEMUGYAYIWXBLC-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)CCN1[C]([N][N][C]1c2sccc2)SCC(=O)N[C]3[CH][CH][C]4CCC[C]4[CH]3 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)CCC2)CS[C]1[N][N][C]([N]1CC[C]([O])=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2005.533489 |
| Thermal correction to Energy | 0.42066 |
| Thermal correction to Enthalpy | 0.421604 |
| Thermal correction to Gibbs energy | 0.332258 |
