| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nnc(o2)SC(=O)C[C@@H]3C(=O)NC(=O)S3)OC(=O)C[C@@H]4C(=O)NC(=O)S4 |
| Molar mass | 507.98173 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29726 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.326714 |
| InChI | InChI=1/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1/f/h19-20H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2697.592044 |
| Input SMILES | O=C(C[C@H]1SC(=O)NC1=O)Sc1nnc(o1)c1ccccc1OC(=O)C[C@H]1SC(=O)NC1=O |
| Number of orbitals | 531 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C18H12N4O8S3/c23-11(5-9-13(25)19-16(27)31-9)29-8-4-2-1-3-7(8)15-21-22-18(30-15)33-12(24)6-10-14(26)20-17(28)32-10/h1-4,9-10H,5-6H2,(H,19,25,27)(H,20,26,28)/t9-,10-/m1/s1 |
| Total Energy | -2697.564209 |
| Entropy | 3.229046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2697.563265 |
| Standard InChI Key | InChIKey=HYIWBYYAHRQNFP-NXEZZACHSA-N |
| Final Isomeric SMILES | O=C(C[C@H]1SC(=O)NC1=O)O[C]2[CH][CH][CH][CH][C]2[C]3[N]N=C(O3)SC(=O)C[C@H]4SC(=O)NC4=O |
| SMILES | O=C(C[C@H]1SC(=O)NC1=O)SC1=[N][N][C](O1)[C]1[CH][CH][CH][CH][C]1OC(=O)C[C@H]1SC(=O)NC1=O |
| Gibbs energy | -2697.659539 |
| Thermal correction to Energy | 0.354549 |
| Thermal correction to Enthalpy | 0.355493 |
| Thermal correction to Gibbs energy | 0.259219 |
