| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/N3CCN(CC3)C(=O)C)\[O-])c4ccc(cc4)Cl)C(=O)OC(C)(C)C |
| Molar mass | 529.16763 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.1873 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.570208 |
| InChI | InChI=1/C26H30ClN4O4S/c1-16-22(24(34)35-26(3,4)5)23(18-6-8-19(27)9-7-18)31-20(15-36-25(31)28-16)14-21(33)30-12-10-29(11-13-30)17(2)32/h6-9,14-15,23H,10-13H2,1-5H3/t23-/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2375.759851 |
| Input SMILES | Clc1ccc(cc1)[C@H]1N2C(=CSC2=NC(=C1C(=O)OC(C)(C)C)C)/C=C(/N1CCN(CC1)C(=O)C)\[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H30ClN4O4S/c1-16-22(24(34)35-26(3,4)5)23(18-6-8-19(27)9-7-18)31-20(15-36-25(31)28-16)14-21(33)30-12-10-29(11-13-30)17(2)32/h6-9,14-15,23H,10-13H2,1-5H3/t23-/m1/s1 |
| Total Energy | -2375.726648 |
| Entropy | 3.465974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2375.725704 |
| Standard InChI Key | InChIKey=IUHFWTUPAODZGQ-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])N3CCN(CC3)C(C)=O)N2[C@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C]1C(=O)OC(C)(C)C |
| SMILES | C[C]([N]1CCN(CC1)[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])=O |
| Gibbs energy | -2375.829042 |
| Thermal correction to Energy | 0.603411 |
| Thermal correction to Enthalpy | 0.604355 |
| Thermal correction to Gibbs energy | 0.501017 |
