| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H](CNC(=O)Nc2cccnc2n3cncn3)O)C(F)(F)F |
| Molar mass | 392.12086 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29018 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.347353 |
| InChI | InChI=1/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1/f/h23,25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1426.909248 |
| Input SMILES | O=C(Nc1cccnc1n1cncn1)NC[C@H](c1ccccc1C(F)(F)F)O |
| Number of orbitals | 450 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C17H15F3N6O2/c18-17(19,20)12-5-2-1-4-11(12)14(27)8-23-16(28)25-13-6-3-7-22-15(13)26-10-21-9-24-26/h1-7,9-10,14,27H,8H2,(H2,23,25,28)/t14-/m1/s1 |
| Total Energy | -1426.886634 |
| Entropy | 2.715009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1426.88569 |
| Standard InChI Key | InChIKey=RKJWAQXLXLLSBV-CQSZACIVSA-N |
| Final Isomeric SMILES | O[C@H](CNC(=O)N[C]1[CH][CH][CH][N][C]1N2[CH][N][CH][N]2)[C]3[CH][CH][CH][CH][C]3C(F)(F)F |
| SMILES | O=C(N[C]1[CH][CH][CH][N][C]1[N@]1[CH][N][CH][N]1)NC[C@H]([C]1[CH][CH][CH][CH][C]1C(F)(F)F)O |
| Gibbs energy | -1426.966638 |
| Thermal correction to Energy | 0.369968 |
| Thermal correction to Enthalpy | 0.370912 |
| Thermal correction to Gibbs energy | 0.289963 |
