| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[N-]S(=O)(=O)c2c[nH]nc2)S(=O)(=O)N |
| Molar mass | 301.00652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73181 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.209787 |
| InChI | InChI=1/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15)/f/h11H,10H2 |
| Number of occupied orbitals | 78 |
| Energy at 0K | -1657.97026 |
| Input SMILES | O=S(=O)(c1c[nH]nc1)[N-]c1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 311 |
| Number of virtual orbitals | 233 |
| Standard InChI | InChI=1S/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15) |
| Total Energy | -1657.954156 |
| Entropy | 2.162770D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1657.953212 |
| Standard InChI Key | InChIKey=FBFIEHXYRPXESA-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[N][S]([O])([O])C2=CN[N][CH]2 |
| SMILES | [O][S]([N][C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)([O])[C]1=C[NH][N][CH]1 |
| Gibbs energy | -1658.017695 |
| Thermal correction to Energy | 0.225892 |
| Thermal correction to Enthalpy | 0.226836 |
| Thermal correction to Gibbs energy | 0.162352 |
