| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)N1CCc2c1ccc(c2)C(=O)CSc3c4cnn(c4ncn3)c5ccccc5 |
| Molar mass | 465.09293 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59358 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.416908 |
| InChI | InChI=1/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2135.53135 |
| Input SMILES | O=C(c1ccc2c(c1)CCN2S(=O)(=O)C)CSc1ncnc2c1cnn2c1ccccc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 |
| Total Energy | -2135.505695 |
| Entropy | 2.937179D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2135.50475 |
| Standard InChI Key | InChIKey=PHHKLRLMEFRRPF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[S](=O)(=O)N1CC[C]2[CH][C]([CH][CH][C]12)C(=O)CS[C]3[N][CH][N][C]4[C]3C=NN4[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)CCN2S(=O)(=O)C)CS[C]1[N][CH][N][C]2[C]1[CH]=[N][N@@]2[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2135.592322 |
| Thermal correction to Energy | 0.442563 |
| Thermal correction to Enthalpy | 0.443507 |
| Thermal correction to Gibbs energy | 0.355936 |
