| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCC(=O)NCCN2C(=O)/C(=C/c3cccnc3)/SC2=O)c4ccccc4 |
| Molar mass | 480.10383 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70649 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.434569 |
| InChI | InChI=1/C22H20N6O3S2/c1-27-19(16-7-3-2-4-8-16)25-26-21(27)32-14-18(29)24-10-11-28-20(30)17(33-22(28)31)12-15-6-5-9-23-13-15/h2-9,12-13H,10-11,14H2,1H3,(H,24,29)/b17-12-/f/h24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2190.646208 |
| Input SMILES | O=C(CSc1nnc(n1C)c1ccccc1)NCCN1C(=O)S/C(=C\c2cccnc2)/C1=O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H20N6O3S2/c1-27-19(16-7-3-2-4-8-16)25-26-21(27)32-14-18(29)24-10-11-28-20(30)17(33-22(28)31)12-15-6-5-9-23-13-15/h2-9,12-13H,10-11,14H2,1H3,(H,24,29)/b17-12- |
| Total Energy | -2190.617496 |
| Entropy | 3.303035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2190.616552 |
| Standard InChI Key | InChIKey=FSYZGZTUXWKTQO-ATVHPVEESA-N |
| Final Isomeric SMILES | CN1[C]([N][N][C]1[C]2[CH][CH][CH][CH][CH]2)SCC(=O)NCCN3C(=O)S\C(=C/[C]4[CH][CH][CH][N][CH]4)C3=O |
| SMILES | O=C(CS[C]1[N][N][C](N1C)[C]1[CH][CH][CH][CH][CH]1)NCCN1C(=O)S/C(=C\[C]2[CH][CH][CH][N][CH]2)/C1=O |
| Gibbs energy | -2190.715032 |
| Thermal correction to Energy | 0.463281 |
| Thermal correction to Enthalpy | 0.464225 |
| Thermal correction to Gibbs energy | 0.365745 |
