| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(cc1Cl)c(cc(=O)o2)CSc3nnc(n3N)C4CCCCC4 |
| Molar mass | 418.12303 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42079 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.443769 |
| InChI | InChI=1/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1994.801623 |
| Input SMILES | CCc1cc2oc(=O)cc(c2cc1Cl)CSc1nnc(n1N)C1CCCCC1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 |
| Total Energy | -1994.776987 |
| Entropy | 2.846654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1994.776043 |
| Standard InChI Key | InChIKey=IQELYEYTIILINB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C]2OC(=O)C=C(CS[C]3[N][N][C](C4CCCCC4)N3N)[C]2[CH][C]1Cl |
| SMILES | CC[C]1[CH][C]2[C]([CH][C]1Cl)C(=CC(=O)O2)CS[C]1[N][N][C](N1N)C1CCCCC1 |
| Gibbs energy | -1994.860916 |
| Thermal correction to Energy | 0.468405 |
| Thermal correction to Enthalpy | 0.469349 |
| Thermal correction to Gibbs energy | 0.384476 |
