| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(o1)CSc2nnc(s2)NC(=O)CSc3nc([nH]n3)N/N=C/c4ccccc4O |
| Molar mass | 504.0569 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81045 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.375936 |
| InChI | InChI=1/C17H16N10O3S3/c1-9-21-22-13(30-9)8-32-17-27-26-16(33-17)19-12(29)7-31-15-20-14(24-25-15)23-18-6-10-4-2-3-5-11(10)28/h2-6,28H,7-8H2,1H3,(H,19,26,29)(H2,20,23,24,25)/b18-6+/f/h19,23-24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2614.188985 |
| Input SMILES | O=C(Nc1nnc(s1)SCc1nnc(o1)C)CSc1n[nH]c(n1)N/N=C/c1ccccc1O |
| Number of orbitals | 539 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C17H16N10O3S3/c1-9-21-22-13(30-9)8-32-17-27-26-16(33-17)19-12(29)7-31-15-20-14(24-25-15)23-18-6-10-4-2-3-5-11(10)28/h2-6,28H,7-8H2,1H3,(H,19,26,29)(H2,20,23,24,25)/b18-6+ |
| Total Energy | -2614.15899 |
| Entropy | 3.432635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2614.158045 |
| Standard InChI Key | InChIKey=QVQPHJHXPKGJLO-NGYBGAFCSA-N |
| Final Isomeric SMILES | Cc1oc(CSc2sc(NC(=O)CS[C]3[N]N[C]([N]3)N\N=C\[C]4[CH][CH][CH][CH][C]4O)nn2)nn1 |
| SMILES | O=C(Nc1nnc(s1)SCc1nnc(o1)C)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -2614.260389 |
| Thermal correction to Energy | 0.405931 |
| Thermal correction to Enthalpy | 0.406875 |
| Thermal correction to Gibbs energy | 0.304531 |
