| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)CNS(=O)(=O)c4ccc(cc4)C(=O)C |
| Molar mass | 479.09735 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.62622 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.444813 |
| InChI | InChI=1/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29)/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2178.422366 |
| Input SMILES | O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(=O)C)Nc1sc2c(n1)c(C)ccc2 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29) |
| Total Energy | -2178.394304 |
| Entropy | 3.164515D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2178.39336 |
| Standard InChI Key | InChIKey=CCRCOORHZLEHOG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2SC(=N[C]12)NC(=O)[C]3[CH][CH][C]([CH][CH]3)CN[S](=O)(=O)[C]4[CH][CH][C]([CH][CH]4)C(C)=O |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)CNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)C)NC1=N[C]2[C]([CH][CH][CH][C]2C)S1 |
| Gibbs energy | -2178.48771 |
| Thermal correction to Energy | 0.472875 |
| Thermal correction to Enthalpy | 0.473819 |
| Thermal correction to Gibbs energy | 0.379469 |
