| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4)C[C@H]5CCS(=O)(=O)C5 |
| Molar mass | 487.08066 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62487 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.43806 |
| InChI | InChI=1/C21H21N5O3S3/c1-26-17(9-13-7-8-32(28,29)12-13)24-25-21(26)31-11-16-22-19(27)18-15(10-30-20(18)23-16)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,22,23,27)/t13-/m1/s1/f/h22H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2496.328029 |
| Input SMILES | Cn1c(SCc2nc3scc(c3c(=O)[nH]2)c2ccccc2)nnc1C[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H21N5O3S3/c1-26-17(9-13-7-8-32(28,29)12-13)24-25-21(26)31-11-16-22-19(27)18-15(10-30-20(18)23-16)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,22,23,27)/t13-/m1/s1 |
| Total Energy | -2496.30072 |
| Entropy | 3.120912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2496.299775 |
| Standard InChI Key | InChIKey=IIWKQSHNQGFZJP-CYBMUJFWSA-N |
| Final Isomeric SMILES | CN1[C]([N]N=C1C[C@H]2CC[S](=O)(=O)C2)SCC3=N[C]4SC=C([C]5[CH][CH][CH][CH][CH]5)[C]4C(=O)N3 |
| SMILES | CN1[C]([N][N]=C1C[C@H]1CCS(=O)(=O)C1)SCC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -2496.392825 |
| Thermal correction to Energy | 0.465369 |
| Thermal correction to Enthalpy | 0.466313 |
| Thermal correction to Gibbs energy | 0.373263 |
