| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)Cl)c4ccc(cc4)C(C)(C)C |
| Molar mass | 466.09922 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85153 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.435521 |
| InChI | InChI=1/C24H21ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19H,1-4H3/t19-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2165.588421 |
| Input SMILES | Clc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)(C)C)c1nnc(s1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H21ClN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19H,1-4H3/t19-/m1/s1 |
| Total Energy | -2165.560772 |
| Entropy | 3.028207D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2165.559828 |
| Standard InChI Key | InChIKey=MQOKZVMLJNXAOG-LJQANCHMSA-N |
| Final Isomeric SMILES | CC1=N[N][C](S1)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)[C](C(=O)[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)C2=O |
| SMILES | CC1=N[N][C](S1)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2165.650114 |
| Thermal correction to Energy | 0.46317 |
| Thermal correction to Enthalpy | 0.464114 |
| Thermal correction to Gibbs energy | 0.373828 |
