| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/N3CCOCC3)\[O-])c4ccccc4Cl)C(=O)OCC=C |
| Molar mass | 472.10978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.18185 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.462288 |
| InChI | InChI=1/C23H23ClN3O4S/c1-3-10-31-22(29)20-15(2)25-23-27(21(20)17-6-4-5-7-18(17)24)16(14-32-23)13-19(28)26-8-11-30-12-9-26/h3-7,13-14,21H,1,8-12H2,2H3/t21-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2203.659823 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@H]1c1ccccc1Cl)C(=CS2)/C=C(/N1CCOCC1)\[O-] |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H23ClN3O4S/c1-3-10-31-22(29)20-15(2)25-23-27(21(20)17-6-4-5-7-18(17)24)16(14-32-23)13-19(28)26-8-11-30-12-9-26/h3-7,13-14,21H,1,8-12H2,2H3/t21-/m0/s1 |
| Total Energy | -2203.631871 |
| Entropy | 3.043871D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2203.630927 |
| Standard InChI Key | InChIKey=NDWIQCBFEIDNGN-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])N3CCOCC3)N2[C@@H]([C]4[CH][CH][CH][CH][C]4Cl)[C]1C(=O)OCC=C |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][CH][C]1Cl)[C](=CS2)[CH][C]([O])N1CCOCC1)C)=O |
| Gibbs energy | -2203.72168 |
| Thermal correction to Energy | 0.49024 |
| Thermal correction to Enthalpy | 0.491184 |
| Thermal correction to Gibbs energy | 0.400431 |
