| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)CSc2nc3c(c([nH]n3)C)c(=[NH2+])n2c4ccccc4Cl |
| Molar mass | 485.24655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06651 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.657911 |
| InChI | InChI=1/C22H38ClN6O2S/c1-3-31-17-11-7-5-9-15(17)25-18(30)12-32-22-26-21-19(13(2)27-28-21)20(24)29(22)16-10-6-4-8-14(16)23/h14-17,21-22,26-28H,3-12,24H2,1-2H3,(H,25,30)/t14-,15-,16+,17+,21-,22+/m1/s1/f/h25H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2187.750067 |
| Input SMILES | CCOc1ccccc1NC(=O)CSc1nc2n[nH]c(c2c(=[NH2+])n1c1ccccc1Cl)C |
| Number of orbitals | 564 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C22H38ClN6O2S/c1-3-31-17-11-7-5-9-15(17)25-18(30)12-32-22-26-21-19(13(2)27-28-21)20(24)29(22)16-10-6-4-8-14(16)23/h14-17,21-22,26-28H,3-12,24H2,1-2H3,(H,25,30)/t14-,15-,16+,17+,21-,22+/m1/s1 |
| Total Energy | -2187.718673 |
| Entropy | 3.350092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2187.717729 |
| Standard InChI Key | InChIKey=XYUJDLZJFUINAM-ZVKWYXBYSA-N |
| Final Isomeric SMILES | CCO[C@H]1CCCC[C@H]1NC(=O)CS[C@H]2N[C@@H]3NN[C](C)[C]3[C](N)N2[C@H]4CCCC[C@H]4Cl |
| SMILES | CCO[C@H]1CCCC[C@H]1[NH][C](=O)CS[C@H]1N[C@@H]2N[NH][C]([C]2[C]([N@@]1[C@H]1CCCC[C@H]1Cl)[NH2])C |
| Gibbs energy | -2187.817612 |
| Thermal correction to Energy | 0.689304 |
| Thermal correction to Enthalpy | 0.690249 |
| Thermal correction to Gibbs energy | 0.590366 |
