| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1csc(n1)N2CCCN(CC2)C(=O)c3cnns3 |
| Molar mass | 295.05615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.245 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.266473 |
| InChI | InChI=1/C11H13N5OS2/c17-10(9-8-13-14-19-9)15-3-1-4-16(6-5-15)11-12-2-7-18-11/h2,7-8H,1,3-6H2 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1565.906323 |
| Input SMILES | O=C(c1cnns1)N1CCCN(CC1)c1nccs1 |
| Number of orbitals | 319 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C11H13N5OS2/c17-10(9-8-13-14-19-9)15-3-1-4-16(6-5-15)11-12-2-7-18-11/h2,7-8H,1,3-6H2 |
| Total Energy | -1565.890858 |
| Entropy | 2.096898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1565.889914 |
| Standard InChI Key | InChIKey=UWMLKSVRDLUGSC-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(N1CCCN(CC1)[C]2[N]C=CS2)c3snnc3 |
| SMILES | O=C([C]1=[CH][N]=NS1)N1CCC[N@@](CC1)[C]1[N][CH]=CS1 |
| Gibbs energy | -1565.952433 |
| Thermal correction to Energy | 0.281938 |
| Thermal correction to Enthalpy | 0.282882 |
| Thermal correction to Gibbs energy | 0.220362 |
