| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCCOC)\[O-])c3ccc(cc3)Cl)C(=O)OC(C)(C)C |
| Molar mass | 476.14108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.98457 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.506644 |
| InChI | InChI=1/C23H27ClN3O4S/c1-14-19(21(29)31-23(2,3)4)20(15-6-8-16(24)9-7-15)27-17(13-32-22(27)26-14)12-18(28)25-10-11-30-5/h6-9,12-13,20,25H,10-11H2,1-5H3/t20-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2205.988556 |
| Input SMILES | COCCN/C(=C/C1=CSC2=NC(=C([C@H](N12)c1ccc(cc1)Cl)C(=O)OC(C)(C)C)C)/[O-] |
| Number of orbitals | 542 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H27ClN3O4S/c1-14-19(21(29)31-23(2,3)4)20(15-6-8-16(24)9-7-15)27-17(13-32-22(27)26-14)12-18(28)25-10-11-30-5/h6-9,12-13,20,25H,10-11H2,1-5H3/t20-/m1/s1 |
| Total Energy | -2205.957706 |
| Entropy | 3.285125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2205.956762 |
| Standard InChI Key | InChIKey=NZXSOGFDOQETCX-HXUWFJFHSA-N |
| Final Isomeric SMILES | COCCN[C]([O])[CH]C1=CS[C]2[N][C](C)[C]([C@@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N12)C(=O)OC(C)(C)C |
| SMILES | COCCN[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)[O] |
| Gibbs energy | -2206.054708 |
| Thermal correction to Energy | 0.537493 |
| Thermal correction to Enthalpy | 0.538437 |
| Thermal correction to Gibbs energy | 0.440491 |
