| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccnc(c1)C#C[C@@]2(c3cc(ccc3NC(=O)O2)Cl)C(F)(F)F |
| Molar mass | 352.02264 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16746 |
| Number of basis functions | 380 |
| Zero Point Vibrational Energy | 0.230878 |
| InChI | InChI=1/C16H8ClF3N2O2/c17-10-4-5-13-12(9-10)15(16(18,19)20,24-14(23)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H,22,23)/t15-/m1/s1/f/h22H |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1626.723496 |
| Input SMILES | O=C1Nc2ccc(cc2[C@](O1)(C#Cc1ccccn1)C(F)(F)F)Cl |
| Number of orbitals | 380 |
| Number of virtual orbitals | 291 |
| Standard InChI | InChI=1S/C16H8ClF3N2O2/c17-10-4-5-13-12(9-10)15(16(18,19)20,24-14(23)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H,22,23)/t15-/m1/s1 |
| Total Energy | -1626.705207 |
| Entropy | 2.331276D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1626.704263 |
| Standard InChI Key | InChIKey=UNHDJMPLTLYTTJ-OAHLLOKOSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@]1(OC(=O)N[C]2[CH][CH][C](Cl)[CH][C]12)C#C[C]3[CH][CH][CH][CH][N]3 |
| SMILES | O=C1N[C]2[CH][CH][C]([CH][C]2[C@](O1)(C#C[C]1[CH][CH][CH][CH][N]1)C(F)(F)F)Cl |
| Gibbs energy | -1626.77377 |
| Thermal correction to Energy | 0.249167 |
| Thermal correction to Enthalpy | 0.250111 |
| Thermal correction to Gibbs energy | 0.180604 |
