| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccsc3C(=O)OC)c4cccnc4 |
| Molar mass | 465.09293 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71004 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.414777 |
| InChI | InChI=1/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2135.617387 |
| Input SMILES | COC(=O)c1sccc1NC(=O)CSc1nnc(n1c1ccccc1C)c1cccnc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28) |
| Total Energy | -2135.589799 |
| Entropy | 3.109408D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2135.588855 |
| Standard InChI Key | InChIKey=UJDMVLODZFTRKE-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1SC=C[C]1NC(=O)CS[C]2[N][N][C]([C]3[CH][CH][CH][N][CH]3)N2[C]4[CH][CH][CH][CH][C]4C |
| SMILES | COC(=O)[C]1[C]([CH]=[CH]S1)NC(=O)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -2135.681562 |
| Thermal correction to Energy | 0.442364 |
| Thermal correction to Enthalpy | 0.443309 |
| Thermal correction to Gibbs energy | 0.350602 |
