| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1N)[N+](=O)[O-])S(=O)(=O)Nc2c[nH]nc2 |
| Molar mass | 283.03753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75657 |
| Number of basis functions | 307 |
| Zero Point Vibrational Energy | 0.216288 |
| InChI | InChI=1/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12)/f/h11H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1314.79795 |
| Input SMILES | Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1c[nH]nc1 |
| Number of orbitals | 307 |
| Number of virtual orbitals | 234 |
| Standard InChI | InChI=1S/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12) |
| Total Energy | -1314.782565 |
| Entropy | 2.040584D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1314.78162 |
| Standard InChI Key | InChIKey=BLLQIHZJFYZXAS-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]([C]([CH]1)N([O])[O])[S](=O)(=O)N[C]2[CH][N]N[CH]2 |
| SMILES | N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])S(=O)(=O)N[C]1[CH][NH][N][CH]1 |
| Gibbs energy | -1314.84246 |
| Thermal correction to Energy | 0.231674 |
| Thermal correction to Enthalpy | 0.232618 |
| Thermal correction to Gibbs energy | 0.171778 |
