| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(nn1C)C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-])[N+](=O)[O-] |
| Molar mass | 510.03242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61071 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.373404 |
| InChI | InChI=1/C17H16N7O6S3/c1-6-11(24(29)30)9(21-22(6)3)13(25)18-10-14(26)23-12(16(27)28)8(4-31-15(10)23)5-32-17-20-19-7(2)33-17/h10,15H,4-5H2,1-3H3,(H,18,25)/t10-,15-/m0/s1/f/h18H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2675.408041 |
| Input SMILES | Cc1nnc(s1)SCC1=C(C(=O)[O-])N2[C@@H](SC1)[C@H](C2=O)NC(=O)c1nn(c(c1[N+](=O)[O-])C)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C17H16N7O6S3/c1-6-11(24(29)30)9(21-22(6)3)13(25)18-10-14(26)23-12(16(27)28)8(4-31-15(10)23)5-32-17-20-19-7(2)33-17/h10,15H,4-5H2,1-3H3,(H,18,25)/t10-,15-/m0/s1 |
| Total Energy | -2675.377534 |
| Entropy | 3.381150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2675.37659 |
| Standard InChI Key | InChIKey=AOUIXUHULWDRCV-BONVTDFDSA-N |
| Final Isomeric SMILES | C[C]1[C]([C]([N]N1C)C(=O)N[C@@H]2[C@@H]3SCC(=C(N3C2=O)C([O])=O)CSc4sc(C)nn4)N([O])[O] |
| SMILES | O=C1[C@H](NC(=O)[C]2[N][N]([C]([C]2[N]([O])[O])C)C)[C@H]2N1C(=C(CS2)CSc1nnc(s1)C)[C]([O])=O |
| Gibbs energy | -2675.477399 |
| Thermal correction to Energy | 0.40391 |
| Thermal correction to Enthalpy | 0.404854 |
| Thermal correction to Gibbs energy | 0.304045 |
