| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCSc1ccccc1NC(=O)CSc2nc([nH]n2)N/N=C/c3cccc(c3)Oc4ccccc4 |
| Molar mass | 518.15587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76501 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.523759 |
| InChI | InChI=1/C26H30N6O2S2/c1-2-15-35-23-14-7-6-13-22(23)28-24(33)18-36-26-29-25(31-32-26)30-27-17-19-9-8-12-21(16-19)34-20-10-4-3-5-11-20/h3-14,16-17,25-26,29-32H,2,15,18H2,1H3,(H,28,33)/b27-17+/t25-,26+/m1/s1/f/h28H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2270.589033 |
| Input SMILES | CCCSc1ccccc1NC(=O)CSc1n[nH]c(n1)N/N=C/c1cccc(c1)Oc1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H30N6O2S2/c1-2-15-35-23-14-7-6-13-22(23)28-24(33)18-36-26-29-25(31-32-26)30-27-17-19-9-8-12-21(16-19)34-20-10-4-3-5-11-20/h3-14,16-17,25-26,29-32H,2,15,18H2,1H3,(H,28,33)/b27-17+/t25-,26+/m1/s1 |
| Total Energy | -2270.556572 |
| Entropy | 3.661680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2270.555628 |
| Standard InChI Key | InChIKey=UNQHWDDFSSJILQ-WSWHEYLJSA-N |
| Final Isomeric SMILES | CCCSc1ccccc1NC(=O)CS[C@@H]2NN[C@@H](N\N=C\c3cccc(Oc4ccccc4)c3)N2 |
| SMILES | CCCSc1ccccc1NC(=O)CS[C@@H]1NN[C@H](N1)N/N=C/c1cccc(c1)Oc1ccccc1 |
| Gibbs energy | -2270.664801 |
| Thermal correction to Energy | 0.55622 |
| Thermal correction to Enthalpy | 0.557165 |
| Thermal correction to Gibbs energy | 0.447992 |
