| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCS(=O)(=O)c1ccc(cc1)C(=O)NN |
| Molar mass | 228.05686 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90679 |
| Number of basis functions | 253 |
| Zero Point Vibrational Energy | 0.228397 |
| InChI | InChI=1/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)/f/h11H |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1078.474424 |
| Input SMILES | NNC(=O)c1ccc(cc1)S(=O)(=O)CC |
| Number of orbitals | 253 |
| Number of virtual orbitals | 193 |
| Standard InChI | InChI=1S/C9H12N2O3S/c1-2-15(13,14)8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12) |
| Total Energy | -1078.460171 |
| Entropy | 1.933825D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1078.459227 |
| Standard InChI Key | InChIKey=DOOAZZAAWWZTOJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C(=O)NN |
| SMILES | NNC(=O)[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])CC |
| Gibbs energy | -1078.516884 |
| Thermal correction to Energy | 0.24265 |
| Thermal correction to Enthalpy | 0.243594 |
| Thermal correction to Gibbs energy | 0.185938 |
