| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F |
| Molar mass | 416.10669 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67031 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.373306 |
| InChI | InChI=1/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1/f/h21H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1739.223877 |
| Input SMILES | Cc1ccc(cc1)c1nnc(n1N)S[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)C |
| Number of orbitals | 473 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1 |
| Total Energy | -1739.198633 |
| Entropy | 2.923193D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1739.197689 |
| Standard InChI Key | InChIKey=PJXCQLNBBHIFHF-NSHDSACASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=N[N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][C](F)[C]([CH]3)N([O])[O])N2N |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C1=[N][N][C](N1N)S[C@H](C(=O)N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])F)C |
| Gibbs energy | -1739.284844 |
| Thermal correction to Energy | 0.398549 |
| Thermal correction to Enthalpy | 0.399493 |
| Thermal correction to Gibbs energy | 0.312338 |
