| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\2/[nH]cn[nH]2 |
| Molar mass | 282.11505 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46597 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.327619 |
| InChI | InChI=1/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1/f/h13,16H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1229.583104 |
| Input SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\1/[nH]cn[nH]1 |
| Number of orbitals | 325 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1 |
| Total Energy | -1229.564349 |
| Entropy | 2.374040D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1229.563404 |
| Standard InChI Key | InChIKey=PAMGQMLZQSCLIU-SSDOTTSWSA-N |
| Final Isomeric SMILES | C[C@@H]1CC(=C(C)S1)C(=O)CCC(=O)[N][C]2NCNN2 |
| SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)[N][C]1NCNN1 |
| Gibbs energy | -1229.634186 |
| Thermal correction to Energy | 0.346374 |
| Thermal correction to Enthalpy | 0.347319 |
| Thermal correction to Gibbs energy | 0.276537 |
