| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3C)Cl)c4ccncc4 |
| Molar mass | 463.12336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19495 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.452867 |
| InChI | InChI=1/C24H22ClN5OS/c1-3-17-7-9-19(10-8-17)30-23(18-11-13-26-14-12-18)28-29-24(30)32-15-22(31)27-21-6-4-5-20(25)16(21)2/h4-14H,3,15H2,1-2H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2125.302388 |
| Input SMILES | CCc1ccc(cc1)n1c(SCC(=O)Nc2cccc(c2C)Cl)nnc1c1ccncc1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H22ClN5OS/c1-3-17-7-9-19(10-8-17)30-23(18-11-13-26-14-12-18)28-29-24(30)32-15-22(31)27-21-6-4-5-20(25)16(21)2/h4-14H,3,15H2,1-2H3,(H,27,31) |
| Total Energy | -2125.2746 |
| Entropy | 3.164883D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2125.273656 |
| Standard InChI Key | InChIKey=KCJLWKGOERQCDT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][N][C]2[C]3[CH][CH][N][CH][CH]3)SCC(=O)N[C]4[CH][CH][CH][C](Cl)[C]4C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[N@@]1[C]([N][N][C]1[C]1[CH][CH][N][CH][CH]1)SCC(=O)N[C]1[CH][CH][CH][C]([C]1C)Cl |
| Gibbs energy | -2125.368017 |
| Thermal correction to Energy | 0.480654 |
| Thermal correction to Enthalpy | 0.481599 |
| Thermal correction to Gibbs energy | 0.387237 |
