| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1NC(=O)CSc2nnc(n2N)N/N=C/c3ccc(cc3O)O)C(F)(F)F)Cl |
| Molar mass | 501.05977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51222 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.36545 |
| InChI | InChI=1/C18H15ClF3N7O3S/c19-13-4-2-10(5-12(13)18(20,21)22)25-15(32)8-33-17-28-27-16(29(17)23)26-24-7-9-1-3-11(30)6-14(9)31/h1-7,30-31H,8,23H2,(H,25,32)(H,26,27)/b24-7+/f/h25-26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2450.956624 |
| Input SMILES | O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CSc1nnc(n1N)N/N=C/c1ccc(cc1O)O |
| Number of orbitals | 533 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C18H15ClF3N7O3S/c19-13-4-2-10(5-12(13)18(20,21)22)25-15(32)8-33-17-28-27-16(29(17)23)26-24-7-9-1-3-11(30)6-14(9)31/h1-7,30-31H,8,23H2,(H,25,32)(H,26,27)/b24-7+ |
| Total Energy | -2450.927824 |
| Entropy | 3.239846D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2450.92688 |
| Standard InChI Key | InChIKey=OJKYNOTWJXWISA-HCBMXOAHSA-N |
| Final Isomeric SMILES | NN1[C]([N]N=C1SCC(=O)N[C]2[CH][CH][C](Cl)[C]([CH]2)C(F)(F)F)N\N=C\[C]3[CH][CH][C](O)[CH][C]3O |
| SMILES | O=C(N[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)Cl)CSC1=N[N][C](N1N)N/N=C/[C]1[CH][CH][C]([CH][C]1O)O |
| Gibbs energy | -2451.023476 |
| Thermal correction to Energy | 0.394249 |
| Thermal correction to Enthalpy | 0.395193 |
| Thermal correction to Gibbs energy | 0.298597 |
