| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)[nH]c(=O)[nH]5 |
| Molar mass | 442.1212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73807 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.40987 |
| InChI | InChI=1/C23H18N6O2S/c30-20(24-16-11-12-18-19(13-16)26-22(31)25-18)14-32-23-28-27-21(15-7-3-1-4-8-15)29(23)17-9-5-2-6-10-17/h1-13H,14H2,(H,24,30)(H2,25,26,31)/f/h24-26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1755.016184 |
| Input SMILES | O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CSc1nnc(n1c1ccccc1)c1ccccc1 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C23H18N6O2S/c30-20(24-16-11-12-18-19(13-16)26-22(31)25-18)14-32-23-28-27-21(15-7-3-1-4-8-15)29(23)17-9-5-2-6-10-17/h1-13H,14H2,(H,24,30)(H2,25,26,31) |
| Total Energy | -1754.991056 |
| Entropy | 2.936508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1754.990112 |
| Standard InChI Key | InChIKey=NWSZNKUWVJCENZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][N][C]([C]2[CH][CH][CH][CH][CH]2)N1[C]3[CH][CH][CH][CH][CH]3)N[C]4[CH][CH][C]5NC(=O)N[C]5[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)NC(=O)N2)CS[C]1[N][N][C]([N@]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1755.077664 |
| Thermal correction to Energy | 0.434999 |
| Thermal correction to Enthalpy | 0.435943 |
| Thermal correction to Gibbs energy | 0.34839 |
