| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(=O)c3c(c4ccccc4[nH]3)nc2SCC(=O)Nc5ccc(cc5)Cl |
| Molar mass | 460.07608 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22187 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.393918 |
| InChI | InChI=1/C24H17ClN4O2S/c25-15-10-12-16(13-11-15)26-20(30)14-32-24-28-21-18-8-4-5-9-19(18)27-22(21)23(31)29(24)17-6-2-1-3-7-17/h1-13,27H,14H2,(H,26,30)/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2142.909887 |
| Input SMILES | O=C(Nc1ccc(cc1)Cl)CSc1nc2c(c(=O)n1c1ccccc1)[nH]c1c2cccc1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C24H17ClN4O2S/c25-15-10-12-16(13-11-15)26-20(30)14-32-24-28-21-18-8-4-5-9-19(18)27-22(21)23(31)29(24)17-6-2-1-3-7-17/h1-13,27H,14H2,(H,26,30) |
| Total Energy | -2142.884797 |
| Entropy | 2.909240D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2142.883853 |
| Standard InChI Key | InChIKey=QHILYYHCPJAHGL-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=N[C]3[C]4[CH][CH][CH][CH][C]4N[C]3C(=O)N2[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)Cl)CSC1=N[C]2[C](C(=O)N1[C]1[CH][CH][CH][CH][CH]1)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -2142.970592 |
| Thermal correction to Energy | 0.419007 |
| Thermal correction to Enthalpy | 0.419952 |
| Thermal correction to Gibbs energy | 0.333212 |
