| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(sc(n1)[N-]S(=O)(=O)C2CCOCC2)C#CC[NH3+] |
| Molar mass | 301.05549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.58159 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.288036 |
| InChI | InChI=1/C11H19N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,1-7H2,12H3 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1607.709622 |
| Input SMILES | [NH3+]CC#Cc1cnc(s1)[N-]S(=O)(=O)C1CCOCC1 |
| Number of orbitals | 323 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C11H19N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,1-7H2,12H3 |
| Total Energy | -1607.691656 |
| Entropy | 2.292336D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1607.690712 |
| Standard InChI Key | InChIKey=GWKMHWSKJDHKPI-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]CCC[C]1[CH][N][C]([N][S]([O])([O])C2CCOCC2)S1 |
| SMILES | [NH3]CC[C][C]1[CH][N][C]([N][S]([O])([O])C2CCOCC2)S1 |
| Gibbs energy | -1607.759058 |
| Thermal correction to Energy | 0.306001 |
| Thermal correction to Enthalpy | 0.306946 |
| Thermal correction to Gibbs energy | 0.238599 |
