| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)Cc3ccc(cc3)Cl)C |
| Molar mass | 489.06961 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98596 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.420843 |
| InChI | InChI=1/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31)/f/h25-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2557.764621 |
| Input SMILES | O=C(Cc1ccc(cc1)Cl)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31) |
| Total Energy | -2557.735701 |
| Entropy | 3.296428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2557.734757 |
| Standard InChI Key | InChIKey=AGTKDPIPGMXGOP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[N][C]([N]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)C[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | O=C(C[C]1[CH][CH][C]([CH][CH]1)Cl)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[N][C]([CH][C]([N]1)C)C |
| Gibbs energy | -2557.83304 |
| Thermal correction to Energy | 0.449763 |
| Thermal correction to Enthalpy | 0.450708 |
| Thermal correction to Gibbs energy | 0.352424 |
