| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NCCN3CCOCC3)\[O-])c4ccc(cc4)Cl)C(=O)OC(C)(C)C |
| Molar mass | 531.18328 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.01614 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.595931 |
| InChI | InChI=1/C26H32ClN4O4S/c1-17-22(24(33)35-26(2,3)4)23(18-5-7-19(27)8-6-18)31-20(16-36-25(31)29-17)15-21(32)28-9-10-30-11-13-34-14-12-30/h5-8,15-16,23H,9-14H2,1-4H3,(H,28,32)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2376.857423 |
| Input SMILES | [O-]/C(=C\C1=CSC2=NC(=C([C@@H](N12)c1ccc(cc1)Cl)C(=O)OC(C)(C)C)C)/NCCN1CCOCC1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32ClN4O4S/c1-17-22(24(33)35-26(2,3)4)23(18-5-7-19(27)8-6-18)31-20(16-36-25(31)29-17)15-21(32)28-9-10-30-11-13-34-14-12-30/h5-8,15-16,23H,9-14H2,1-4H3,(H,28,32)/t23-/m0/s1 |
| Total Energy | -2376.8239 |
| Entropy | 3.546571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2376.822956 |
| Standard InChI Key | InChIKey=APOQNXIJNMPKEL-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])NCCN3CCOCC3)N2[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C]1C(=O)OC(C)(C)C |
| SMILES | [O][C]([CH][C]1=CS[C]2[N]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)Cl)[C]([C]([N]2)C)[C](=O)OC(C)(C)C)NCCN1CCOCC1 |
| Gibbs energy | -2376.928697 |
| Thermal correction to Energy | 0.629454 |
| Thermal correction to Enthalpy | 0.630398 |
| Thermal correction to Gibbs energy | 0.524657 |
