| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/N(C)C(C)C)\[O-])c3cccc(c3)Cl)C(=O)OC |
| Molar mass | 432.11487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.0458 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.440589 |
| InChI | InChI=1/C21H23ClN3O3S/c1-12(2)24(4)17(26)10-16-11-29-21-23-13(3)18(20(27)28-5)19(25(16)21)14-7-6-8-15(22)9-14/h6-12,19H,1-5H3/t19-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2053.122573 |
| Input SMILES | COC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)Cl)C(=CS2)/C=C(/N(C(C)C)C)\[O-] |
| Number of orbitals | 489 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C21H23ClN3O3S/c1-12(2)24(4)17(26)10-16-11-29-21-23-13(3)18(20(27)28-5)19(25(16)21)14-7-6-8-15(22)9-14/h6-12,19H,1-5H3/t19-/m0/s1 |
| Total Energy | -2053.095087 |
| Entropy | 3.010599D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2053.094143 |
| Standard InChI Key | InChIKey=MYSWPUWAHWNOOU-IBGZPJMESA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])N(C)C(C)C)N2[C@H]1[C]3[CH][CH][CH][C](Cl)[CH]3 |
| SMILES | CO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)[C](=CS2)[CH][C]([O])N(C(C)C)C)C)=O |
| Gibbs energy | -2053.183904 |
| Thermal correction to Energy | 0.468074 |
| Thermal correction to Enthalpy | 0.469019 |
| Thermal correction to Gibbs energy | 0.379258 |
