| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)n1cc(cn1)/C=N/Nc2nnc(n2N)SCC(=O)NNC(=O)C(F)(F)F |
| Molar mass | 434.12088 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5574 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.368585 |
| InChI | InChI=1/C13H17F3N10O2S/c1-7(2)25-5-8(4-19-25)3-18-22-11-23-24-12(26(11)17)29-6-9(27)20-21-10(28)13(14,15)16/h3-5,7H,6,17H2,1-2H3,(H,20,27)(H,21,28)(H,22,23)/b18-3+/f/h20-22H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1891.727525 |
| Input SMILES | O=C(CSc1nnc(n1N)N/N=C/c1cnn(c1)C(C)C)NNC(=O)C(F)(F)F |
| Number of orbitals | 473 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C13H17F3N10O2S/c1-7(2)25-5-8(4-19-25)3-18-22-11-23-24-12(26(11)17)29-6-9(27)20-21-10(28)13(14,15)16/h3-5,7H,6,17H2,1-2H3,(H,20,27)(H,21,28)(H,22,23)/b18-3+ |
| Total Energy | -1891.699926 |
| Entropy | 3.188328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1891.698982 |
| Standard InChI Key | InChIKey=ZPDRUPSCWVKMCH-JFQJCAQQSA-N |
| Final Isomeric SMILES | CC(C)N1[CH][C]([CH][N]1)/C=N/NC2=N[N][C](SCC(=O)NNC(=O)C(F)(F)F)N2N |
| SMILES | O=C(CS[C]1[N][N]=C(N1N)N/N=C/[C]1[CH][N][N]([CH]1)C(C)C)NNC(=O)C(F)(F)F |
| Gibbs energy | -1891.794042 |
| Thermal correction to Energy | 0.396185 |
| Thermal correction to Enthalpy | 0.397129 |
| Thermal correction to Gibbs energy | 0.302068 |
