| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(OC(=C([C@H]1c2ccccc2F)C#N)N)CSC3=N[C@H]4[C@@H](N3)C(=O)N(C(=O)N4C)C |
| Molar mass | 514.14347 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25372 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.490509 |
| InChI | InChI=1/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17-,19-/m1/s1/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2081.861494 |
| Input SMILES | CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C(=O)N3C)C)OC(=C([C@H]1c1ccccc1F)C#N)N |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17-,19-/m1/s1 |
| Total Energy | -2081.829543 |
| Entropy | 3.375147D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2081.828598 |
| Standard InChI Key | InChIKey=BBMFBNMIIDJADJ-SZVBFZGTSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(=C(C#N)[C@H]1c4ccccc4F)N |
| SMILES | CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C(=O)N3C)C)OC(=C([C@H]1c1ccccc1F)C#N)N |
| Gibbs energy | -2081.929228 |
| Thermal correction to Energy | 0.522461 |
| Thermal correction to Enthalpy | 0.523405 |
| Thermal correction to Gibbs energy | 0.422776 |
