| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2cc(c(c(c2)Cl)OCCOc3ccccc3[C@@H](C)CC)OC)/C(=O)N=C4N1N=C(S4)C |
| Molar mass | 526.14416 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.21615 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.535355 |
| InChI | InChI=1/C26H27ClN4O4S/c1-5-15(2)18-8-6-7-9-21(18)34-10-11-35-23-20(27)13-17(14-22(23)33-4)12-19-24(28)31-26(29-25(19)32)36-16(3)30-31/h6-9,12-15,28H,5,10-11H2,1-4H3/b19-12-,28-24?/t15-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2373.919954 |
| Input SMILES | COc1cc(cc(c1OCCOc1ccccc1[C@H](CC)C)Cl)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H27ClN4O4S/c1-5-15(2)18-8-6-7-9-21(18)34-10-11-35-23-20(27)13-17(14-22(23)33-4)12-19-24(28)31-26(29-25(19)32)36-16(3)30-31/h6-9,12-15,28H,5,10-11H2,1-4H3/b19-12-,28-24?/t15-/m0/s1 |
| Total Energy | -2373.887121 |
| Entropy | 3.537884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.886177 |
| Standard InChI Key | InChIKey=IIVWCDPVAFIYLI-SYXQJMHYSA-N |
| Final Isomeric SMILES | CC[C@H](C)c1ccccc1OCCOc2c(Cl)cc(cc2OC)\C=C/3C(=N)N4N=C(C)SC4=NC3=O |
| SMILES | COc1cc(cc(c1OCCOc1ccccc1[C@H](CC)C)Cl)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)C |
| Gibbs energy | -2373.991659 |
| Thermal correction to Energy | 0.568188 |
| Thermal correction to Enthalpy | 0.569132 |
| Thermal correction to Gibbs energy | 0.46365 |
