| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(c(c1=O)C#N)C)/C=C/2\C(=O)N(C(=S)S2)CC=C)N3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 523.1512 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68337 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.523984 |
| InChI | InChI=1/C26H26FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-20-17(3)21(16-28)24(33)31(5-2)23(20)30-13-11-29(12-14-30)19-8-6-18(27)7-9-19/h4,6-9,15H,1,5,10-14H2,2-3H3/b22-15+ |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2315.5776 |
| Input SMILES | C=CCN1C(=S)S/C(=C/c2c(N3CCN(CC3)c3ccc(cc3)F)n(CC)c(=O)c(c2C)C#N)/C1=O |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H26FN5O2S2/c1-4-10-32-25(34)22(36-26(32)35)15-20-17(3)21(16-28)24(33)31(5-2)23(20)30-13-11-29(12-14-30)19-8-6-18(27)7-9-19/h4,6-9,15H,1,5,10-14H2,2-3H3/b22-15+ |
| Total Energy | -2315.54548 |
| Entropy | 3.393393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2315.544535 |
| Standard InChI Key | InChIKey=BXBYRLJMBIROSC-PXLXIMEGSA-N |
| Final Isomeric SMILES | CCN1C(=O)C(=C(C)C(=C1N2CCN(CC2)c3ccc(F)cc3)/C=C4/SC(=S)N(CC=C)C4=O)C#N |
| SMILES | C=CCN1C(=S)S/C(=C/c2c(N3CCN(CC3)c3ccc(cc3)F)n(CC)c(=O)c(c2C)C#N)/C1=O |
| Gibbs energy | -2315.645709 |
| Thermal correction to Energy | 0.556104 |
| Thermal correction to Enthalpy | 0.557049 |
| Thermal correction to Gibbs energy | 0.455875 |
