| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)[C@@H]2C3=C(C[C@H](CC3=O)c4cccs4)NC(=C2C(=O)OC)C |
| Molar mass | 450.19771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7669 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.554629 |
| InChI | InChI=1/C26H30N2O3S/c1-5-28(6-2)19-11-9-17(10-12-19)24-23(26(30)31-4)16(3)27-20-14-18(15-21(29)25(20)24)22-8-7-13-32-22/h7-13,18,24,27H,5-6,14-15H2,1-4H3/t18-,24+/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1732.480695 |
| Input SMILES | COC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)N(CC)CC)C(=O)C[C@@H](C2)c1cccs1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H30N2O3S/c1-5-28(6-2)19-11-9-17(10-12-19)24-23(26(30)31-4)16(3)27-20-14-18(15-21(29)25(20)24)22-8-7-13-32-22/h7-13,18,24,27H,5-6,14-15H2,1-4H3/t18-,24+/m1/s1 |
| Total Energy | -1732.451065 |
| Entropy | 3.185444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.450121 |
| Standard InChI Key | InChIKey=ZIQFCJXGQZSXPW-KOSHJBKYSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)[C@H]2C(=C(C)NC3=C2C(=O)C[C@@H](C3)c4sccc4)C(=O)OC |
| SMILES | COC(=O)C1=C(C)NC2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)N(CC)CC)C(=O)C[C@@H](C2)C1=[CH][CH]=CS1 |
| Gibbs energy | -1732.545095 |
| Thermal correction to Energy | 0.584259 |
| Thermal correction to Enthalpy | 0.585203 |
| Thermal correction to Gibbs energy | 0.490229 |
