| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3nc(cc(n3)C)C)C |
| Molar mass | 468.11641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.96444 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.445999 |
| InChI | InChI=1/C22H23N5O3S2/c1-13-9-14(2)11-17(10-13)20(28)26-22(31)25-18-5-7-19(8-6-18)32(29,30)27-21-23-15(3)12-16(4)24-21/h5-12H,1-4H3,(H3,25,26,28,31)/f/h25-26,31H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2137.345862 |
| Input SMILES | S=C(NC(=O)c1cc(C)cc(c1)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1nc(C)cc(n1)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H23N5O3S2/c1-13-9-14(2)11-17(10-13)20(28)26-22(31)25-18-5-7-19(8-6-18)32(29,30)27-21-23-15(3)12-16(4)24-21/h5-12H,1-4H3,(H3,25,26,28,31) |
| Total Energy | -2137.316148 |
| Entropy | 3.400436D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2137.315204 |
| Standard InChI Key | InChIKey=AOIODHMQZZNQQN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)C(=O)N[C](S)N[C]2[CH][CH][C]([CH][CH]2)[S]([O])([O])[N][C]3[N][C](C)[CH][C](C)[N]3 |
| SMILES | S[C]([NH][C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[N][C]([CH][C]([N]1)C)C)([O])[O])NC(=O)[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -2137.416588 |
| Thermal correction to Energy | 0.475714 |
| Thermal correction to Enthalpy | 0.476658 |
| Thermal correction to Gibbs energy | 0.375274 |
