| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(o2)C3CCN(CC3)C(=O)CSc4c5ccsc5ncn4 |
| Molar mass | 410.08712 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15603 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.384302 |
| InChI | InChI=1/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1930.037546 |
| Input SMILES | O=C(N1CCC(CC1)c1nc2c(o1)cccc2)CSc1ncnc2c1ccs2 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 |
| Total Energy | -1930.015832 |
| Entropy | 2.649941D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1930.014887 |
| Standard InChI Key | InChIKey=ZRELCVHJKUPOSA-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][CH][N][C]2SC=C[C]12)N3CCC(CC3)C4=N[C]5[CH][CH][CH][CH][C]5O4 |
| SMILES | O=C(N1CC[C@H](CC1)C1=N[C]2[C]([CH][CH][CH][CH]2)O1)CS[C]1[N][CH][N][C]2[C]1[CH]=CS2 |
| Gibbs energy | -1930.093895 |
| Thermal correction to Energy | 0.406017 |
| Thermal correction to Enthalpy | 0.406961 |
| Thermal correction to Gibbs energy | 0.327953 |
