| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CNc2c3c(ccs3)n4c(n2)c(nn4)S(=O)(=O)c5ccc(cc5)C(C)C |
| Molar mass | 477.12932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31385 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.4702 |
| InChI | InChI=1/C24H23N5O2S2/c1-15(2)18-8-10-19(11-9-18)33(30,31)24-23-26-22(25-14-17-6-4-16(3)5-7-17)21-20(12-13-32-21)29(23)28-27-24/h4-13,15H,14H2,1-3H3,(H,25,26)/f/h25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2138.641121 |
| Input SMILES | Cc1ccc(cc1)CNc1nc2n(c3c1scc3)nnc2S(=O)(=O)c1ccc(cc1)C(C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H23N5O2S2/c1-15(2)18-8-10-19(11-9-18)33(30,31)24-23-26-22(25-14-17-6-4-16(3)5-7-17)21-20(12-13-32-21)29(23)28-27-24/h4-13,15H,14H2,1-3H3,(H,25,26) |
| Total Energy | -2138.612858 |
| Entropy | 3.213953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2138.611914 |
| Standard InChI Key | InChIKey=VWUDPGJZZOXRRX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN[C]2[N][C]3[C]([N][N]N3[C]4C=CS[C]24)[S](=O)(=O)[C]5[CH][CH][C]([CH][CH]5)C(C)C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN[C]1[N][C]2[C]([N][N][N@@]2[C]2[C]1S[CH]=[CH]2)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -2138.707738 |
| Thermal correction to Energy | 0.498463 |
| Thermal correction to Enthalpy | 0.499407 |
| Thermal correction to Gibbs energy | 0.403583 |
