| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=C/C=C\2/C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)[O-])[N+](=O)[O-] |
| Molar mass | 411.01094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.23164 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.288541 |
| InChI | InChI=1/C19H11N2O5S2/c22-17-16(3-1-2-12-4-8-15(9-5-12)21(25)26)28-19(27)20(17)14-10-6-13(7-11-14)18(23)24/h1-11H/b2-1+,16-3- |
| Number of occupied orbitals | 106 |
| Energy at 0K | -2003.774603 |
| Input SMILES | [O-]C(=O)c1ccc(cc1)N1C(=S)S/C(=C\C=C\c2ccc(cc2)[N+](=O)[O-])/C1=O |
| Number of orbitals | 450 |
| Number of virtual orbitals | 344 |
| Standard InChI | InChI=1S/C19H11N2O5S2/c22-17-16(3-1-2-12-4-8-15(9-5-12)21(25)26)28-19(27)20(17)14-10-6-13(7-11-14)18(23)24/h1-11H/b2-1+,16-3- |
| Total Energy | -2003.752759 |
| Entropy | 2.644038D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2003.751815 |
| Standard InChI Key | InChIKey=CPNCPLFCERZEEW-HMFGGZQFSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)\C=C\C=C2/SC(=S)N([C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)C2=O |
| SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)N1C(=S)S/C(=C\C=C\[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])/C1=O |
| Gibbs energy | -2003.830647 |
| Thermal correction to Energy | 0.310384 |
| Thermal correction to Enthalpy | 0.311329 |
| Thermal correction to Gibbs energy | 0.232496 |
