| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCC[NH+](C)C)\[O-])c3cc(cc(c3)OC)OC)C(=O)OCCOC |
| Molar mass | 518.21991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76609 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.624295 |
| InChI | InChI=1/C25H36N4O6S/c1-16-22(24(31)35-10-9-32-4)23(17-11-19(33-5)14-20(12-17)34-6)29-18(15-36-25(29)27-16)13-21(30)26-7-8-28(2)3/h11-15,23,25-27,30H,7-10H2,1-6H3/b21-13-/t23-,25-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2030.274807 |
| Input SMILES | COCCOC(=O)C1=C(C)N=c2n([C@@H]1c1cc(OC)cc(c1)OC)c(cs2)/C=C(/NCC[NH+](C)C)\[O-] |
| Number of orbitals | 612 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C25H36N4O6S/c1-16-22(24(31)35-10-9-32-4)23(17-11-19(33-5)14-20(12-17)34-6)29-18(15-36-25(29)27-16)13-21(30)26-7-8-28(2)3/h11-15,23,25-27,30H,7-10H2,1-6H3/b21-13-/t23-,25-/m1/s1 |
| Total Energy | -2030.23935 |
| Entropy | 3.659802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2030.238406 |
| Standard InChI Key | InChIKey=FLLUCOHQFNBEDR-IUUAPYPNSA-N |
| Final Isomeric SMILES | COCCOC(=O)C1=C(C)N[C@H]2SC=C(\C=C(O)\NCCN(C)C)N2[C@@H]1c3cc(OC)cc(OC)c3 |
| SMILES | COCCOC(=O)C1=C(C)N[C@@H]2N([C@@H]1c1cc(OC)cc(c1)OC)C(=CS2)/C=C(/NCCN(C)C)\O |
| Gibbs energy | -2030.347523 |
| Thermal correction to Energy | 0.659753 |
| Thermal correction to Enthalpy | 0.660697 |
| Thermal correction to Gibbs energy | 0.55158 |
