| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1ccc(cc1)[C@H]2C(=C(N=c3n2c(=O)/c(=C/c4cccs4)/s3)C)C(=O)OCC(C)C |
| Molar mass | 524.18035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47248 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.595553 |
| InChI | InChI=1/C28H32N2O4S2/c1-5-6-7-14-33-21-12-10-20(11-13-21)25-24(27(32)34-17-18(2)3)19(4)29-28-30(25)26(31)23(36-28)16-22-9-8-15-35-22/h8-13,15-16,18,25H,5-7,14,17H2,1-4H3/b23-16-/t25-/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2281.731952 |
| Input SMILES | CCCCCOc1ccc(cc1)[C@H]1C(=C(C)N=c2n1c(=O)/c(=C/c1cccs1)/s2)C(=O)OCC(C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H32N2O4S2/c1-5-6-7-14-33-21-12-10-20(11-13-21)25-24(27(32)34-17-18(2)3)19(4)29-28-30(25)26(31)23(36-28)16-22-9-8-15-35-22/h8-13,15-16,18,25H,5-7,14,17H2,1-4H3/b23-16-/t25-/m0/s1 |
| Total Energy | -2281.697435 |
| Entropy | 3.654838D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2281.696491 |
| Standard InChI Key | InChIKey=RFVXXLPVHWLCOL-ZDQFFALBSA-N |
| Final Isomeric SMILES | CCCCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N3C(=O)\C(SC3=NC(=C2C(=O)OCC(C)C)C)=C\c4sccc4 |
| SMILES | CCCCCO[C]1[CH][CH][C]([CH][CH]1)[C@H]1C(=C(C)N=c2n1c(=O)/c(=C/C1=[CH][CH]=[CH]S1)/s2)C(=O)OCC(C)C |
| Gibbs energy | -2281.80546 |
| Thermal correction to Energy | 0.63007 |
| Thermal correction to Enthalpy | 0.631014 |
| Thermal correction to Gibbs energy | 0.522045 |
