| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)C1=C(Nc2nc(nn2[C@@H]1c3ccc(c(c3)OC)OCc4ccc(cc4)Cl)SCC)C |
| Molar mass | 528.15981 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79222 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.560599 |
| InChI | InChI=1/C26H33ClN4O4S/c1-5-13-34-24(32)22-16(3)28-25-29-26(36-6-2)30-31(25)23(22)18-9-12-20(21(14-18)33-4)35-15-17-7-10-19(27)11-8-17/h7-12,14,23,25-26,28-30H,5-6,13,15H2,1-4H3/t23-,25+,26-/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2375.125601 |
| Input SMILES | CCCOC(=O)C1=C(C)Nc2n([C@@H]1c1ccc(c(c1)OC)OCc1ccc(cc1)Cl)nc(n2)SCC |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H33ClN4O4S/c1-5-13-34-24(32)22-16(3)28-25-29-26(36-6-2)30-31(25)23(22)18-9-12-20(21(14-18)33-4)35-15-17-7-10-19(27)11-8-17/h7-12,14,23,25-26,28-30H,5-6,13,15H2,1-4H3/t23-,25+,26-/m1/s1 |
| Total Energy | -2375.091445 |
| Entropy | 3.699782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2375.0905 |
| Standard InChI Key | InChIKey=VOLYADLPRMHWPE-DMTNHVFBSA-N |
| Final Isomeric SMILES | CCCOC(=O)C1=C(C)N[C@H]2N[C@H](NN2[C@@H]1c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)SCC |
| SMILES | CCCOC(=O)C1=C(C)N[C@@H]2N([C@@H]1c1ccc(c(c1)OC)OCc1ccc(cc1)Cl)N[C@@H](N2)SCC |
| Gibbs energy | -2375.200809 |
| Thermal correction to Energy | 0.594756 |
| Thermal correction to Enthalpy | 0.5957 |
| Thermal correction to Gibbs energy | 0.485391 |
