| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)c3c(c4ccc(cc4s3)F)Cl)N2 |
| Molar mass | 427.01937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10296 |
| Number of basis functions | 465 |
| Zero Point Vibrational Energy | 0.297516 |
| InChI | InChI=1/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2107.870635 |
| Input SMILES | N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)c1sc2c(c1Cl)ccc(c2)F |
| Number of orbitals | 465 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 |
| Total Energy | -2107.847714 |
| Entropy | 2.723696D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2107.84677 |
| Standard InChI Key | InChIKey=DPZAPOPPRWZTPL-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]2[C]([CH]1)SC(=C2Cl)C(=O)OCC(=O)[C](C#N)[C]3N[C]4[CH][CH][CH][CH][C]4N3 |
| SMILES | N#C[C]([C]1[NH][C]2[C]([CH][CH][CH][CH]2)N1)[C](=O)COC(=O)C1=[C]([C]2[C]([CH][C]([CH][CH]2)F)S1)Cl |
| Gibbs energy | -2107.927977 |
| Thermal correction to Energy | 0.320438 |
| Thermal correction to Enthalpy | 0.321382 |
| Thermal correction to Gibbs energy | 0.240175 |
