| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1C(=O)[O-])sc(n2)n3c(=O)c4cc(ccc4nc3C(F)(F)F)N |
| Molar mass | 405.02692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24499 |
| Number of basis functions | 440 |
| Zero Point Vibrational Energy | 0.253525 |
| InChI | InChI=1/C17H8F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1786.461644 |
| Input SMILES | Nc1ccc2c(c1)c(=O)n(c(n2)C(F)(F)F)c1nc2c(s1)cc(cc2)C(=O)[O-] |
| Number of orbitals | 440 |
| Number of virtual orbitals | 337 |
| Standard InChI | InChI=1S/C17H8F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2 |
| Total Energy | -1786.440735 |
| Entropy | 2.484655D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.439791 |
| Standard InChI Key | InChIKey=DTWZMZCYLPRCDQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]2N=C(N(C(=O)[C]2[CH]1)C3=N[C]4[CH][CH][C]([CH][C]4S3)[C](=O)=O)C(F)(F)F |
| SMILES | N[C]1[CH][CH][C]2[C]([CH]1)C(=O)N(C(=N2)C(F)(F)F)C1=N[C]2[C]([CH][C]([CH][CH]2)[C](=O)=O)S1 |
| Gibbs energy | -1786.513871 |
| Thermal correction to Energy | 0.274434 |
| Thermal correction to Enthalpy | 0.275378 |
| Thermal correction to Gibbs energy | 0.201298 |
