| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)S(=O)(=O)[N-]c1nnc(s1)C[NH3+] |
| Molar mass | 237.03542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22051 |
| Number of basis functions | 240 |
| Zero Point Vibrational Energy | 0.207006 |
| InChI | InChI=1/C5H11N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3H2,1-2,6H3 |
| Number of occupied orbitals | 62 |
| Energy at 0K | -1412.321989 |
| Input SMILES | [NH3+]Cc1nnc(s1)[N-]S(=O)(=O)N(C)C |
| Number of orbitals | 240 |
| Number of virtual orbitals | 178 |
| Standard InChI | InChI=1S/C5H11N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3H2,1-2,6H3 |
| Total Energy | -1412.307864 |
| Entropy | 1.928694D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1412.30692 |
| Standard InChI Key | InChIKey=MNYLKBPVIQEPJD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)[S](=O)(=O)[N][C]1[N][N][C](C[NH3])S1 |
| SMILES | [NH3]C[C]1[N][N][C]([N]S(=O)(=O)N(C)C)S1 |
| Gibbs energy | -1412.364424 |
| Thermal correction to Energy | 0.221131 |
| Thermal correction to Enthalpy | 0.222076 |
| Thermal correction to Gibbs energy | 0.164571 |
