| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCC(=O)N/N=C(/C)\c3ccc(cc3)OC(=O)C)c4ccccc4 |
| Molar mass | 499.16781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27331 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.512404 |
| InChI | InChI=1/C27H29N5O3S/c1-18-9-13-23(14-10-18)32-26(22-7-5-4-6-8-22)30-31-27(32)36-17-25(34)29-28-19(2)21-11-15-24(16-12-21)35-20(3)33/h4-16,26-27,30-31H,17H2,1-3H3,(H,29,34)/b28-19-/t26-,27+/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1930.816681 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)C)c1ccccc1)N/N=C(\c1ccc(cc1)OC(=O)C)/C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H29N5O3S/c1-18-9-13-23(14-10-18)32-26(22-7-5-4-6-8-22)30-31-27(32)36-17-25(34)29-28-19(2)21-11-15-24(16-12-21)35-20(3)33/h4-16,26-27,30-31H,17H2,1-3H3,(H,29,34)/b28-19-/t26-,27+/m0/s1 |
| Total Energy | -1930.7844 |
| Entropy | 3.611236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1930.783455 |
| Standard InChI Key | InChIKey=AQTRABYFWLNEII-SDWYPMKQSA-N |
| Final Isomeric SMILES | CC(=O)Oc1ccc(cc1)\C(C)=N/NC(=O)CS[C@@H]2NN[C@@H](N2c3ccc(C)cc3)c4ccccc4 |
| SMILES | O=C(N/N=C(\c1ccc(cc1)OC(=O)C)/C)CS[C@@H]1NN[C@@H](N1c1ccc(cc1)C)c1ccccc1 |
| Gibbs energy | -1930.891124 |
| Thermal correction to Energy | 0.544685 |
| Thermal correction to Enthalpy | 0.545629 |
| Thermal correction to Gibbs energy | 0.43796 |
