| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])c2c(n3ccsc3n2)C[C@@H](C(=O)[O-])[NH3+] |
| Molar mass | 332.05793 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19874 |
| Number of basis functions | 373 |
| Zero Point Vibrational Energy | 0.279229 |
| InChI | InChI=1/C14H12N4O4S/c15-10(13(19)20)7-11-12(16-14-17(11)4-5-23-14)8-2-1-3-9(6-8)18(21)22/h1-6,10H,7H2,15H3/t10-/m0/s1 |
| Number of occupied orbitals | 86 |
| Energy at 0K | -1451.458658 |
| Input SMILES | [O-]C(=O)[C@H](Cc1c(nc2n1ccs2)c1cccc(c1)[N+](=O)[O-])[NH3+] |
| Number of orbitals | 373 |
| Number of virtual orbitals | 287 |
| Standard InChI | InChI=1S/C14H12N4O4S/c15-10(13(19)20)7-11-12(16-14-17(11)4-5-23-14)8-2-1-3-9(6-8)18(21)22/h1-6,10H,7H2,15H3/t10-/m0/s1 |
| Total Energy | -1451.440046 |
| Entropy | 2.382291D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1451.439102 |
| Standard InChI Key | InChIKey=DIYUEXCJLRRIAH-JTQLQIEISA-N |
| Final Isomeric SMILES | [NH3][C@@H](CC1=C([N][C]2SC=CN12)[C]3[CH][CH][CH][C]([CH]3)N([O])[O])C([O])=O |
| SMILES | O=[C]([O])[C@H](CC1=[C]([N][C]2[N]1C=CS2)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])[NH3] |
| Gibbs energy | -1451.51013 |
| Thermal correction to Energy | 0.297841 |
| Thermal correction to Enthalpy | 0.298785 |
| Thermal correction to Gibbs energy | 0.227757 |
