| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1nc2n(n1)[C@H](C(=C(N2)C)C(=O)C)c3ccc(c(c3)OCC)OCc4ccccc4Cl |
| Molar mass | 526.18054 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96637 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.58514 |
| InChI | InChI=1/C27H35ClN4O3S/c1-5-7-14-36-27-30-26-29-17(3)24(18(4)33)25(32(26)31-27)19-12-13-22(23(15-19)34-6-2)35-16-20-10-8-9-11-21(20)28/h8-13,15,25-27,29-31H,5-7,14,16H2,1-4H3/t25-,26+,27-/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2339.263001 |
| Input SMILES | CCCCSc1nn2c(n1)NC(=C([C@@H]2c1ccc(c(c1)OCC)OCc1ccccc1Cl)C(=O)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H35ClN4O3S/c1-5-7-14-36-27-30-26-29-17(3)24(18(4)33)25(32(26)31-27)19-12-13-22(23(15-19)34-6-2)35-16-20-10-8-9-11-21(20)28/h8-13,15,25-27,29-31H,5-7,14,16H2,1-4H3/t25-,26+,27-/m0/s1 |
| Total Energy | -2339.228705 |
| Entropy | 3.653161D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2339.22776 |
| Standard InChI Key | InChIKey=CTLAOXKUKOKDAH-VJGNERBWSA-N |
| Final Isomeric SMILES | CCCCS[C@H]1N[C@H]2NC(=C([C@@H](N2N1)c3ccc(OCc4ccccc4Cl)c(OCC)c3)C(C)=O)C |
| SMILES | CCCCS[C@@H]1NN2[C@@H](N1)NC(=C([C@@H]2c1ccc(c(c1)OCC)OCc1ccccc1Cl)C(=O)C)C |
| Gibbs energy | -2339.336679 |
| Thermal correction to Energy | 0.619437 |
| Thermal correction to Enthalpy | 0.620381 |
| Thermal correction to Gibbs energy | 0.511462 |
