| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=O)CSc1nnc(n1c2ccc(cc2)OC)c3ccc(cc3)C(C)(C)C)/c4ccco4 |
| Molar mass | 503.19911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98515 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.562127 |
| InChI | InChI=1/C27H33N5O3S/c1-18(23-7-6-16-35-23)28-29-24(33)17-36-26-31-30-25(19-8-10-20(11-9-19)27(2,3)4)32(26)21-12-14-22(34-5)15-13-21/h6-16,25-26,30-31H,17H2,1-5H3,(H,29,33)/b28-18+/t25-,26+/m0/s1/f/h29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1933.029959 |
| Input SMILES | COc1ccc(cc1)n1c(SCC(=O)N/N=C(/c2ccco2)\C)nnc1c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H33N5O3S/c1-18(23-7-6-16-35-23)28-29-24(33)17-36-26-31-30-25(19-8-10-20(11-9-19)27(2,3)4)32(26)21-12-14-22(34-5)15-13-21/h6-16,25-26,30-31H,17H2,1-5H3,(H,29,33)/b28-18+/t25-,26+/m0/s1 |
| Total Energy | -1932.997008 |
| Entropy | 3.549086D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1932.996064 |
| Standard InChI Key | InChIKey=ZLNNPVCHTWMLDB-WXPBPIJMSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)N2[C@@H](NN[C@@H]2c3ccc(cc3)C(C)(C)C)SCC(=O)N\N=C(C)\c4occc4 |
| SMILES | COc1ccc(cc1)N1[C@@H](NN[C@@H]1c1ccc(cc1)C(C)(C)C)SCC(=O)N/N=C(/c1ccco1)\C |
| Gibbs energy | -1933.10188 |
| Thermal correction to Energy | 0.595078 |
| Thermal correction to Enthalpy | 0.596022 |
| Thermal correction to Gibbs energy | 0.490206 |
