| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(s1)/N=C(/C(=O)N[C@H]2CCC[C@@H](C2)C)\[O-] |
| Molar mass | 281.10722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34379 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.313115 |
| InChI | InChI=1/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1/f/h13H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1229.07543 |
| Input SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)/C(=N/c1nnc(s1)C)/[O-] |
| Number of orbitals | 323 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1 |
| Total Energy | -1229.057731 |
| Entropy | 2.331410D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1229.056787 |
| Standard InChI Key | InChIKey=OTHARXFQSONSMY-CBAPKCEASA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)C(=O)[N][C]2[N]N=C(C)S2 |
| SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)[C]([N][C]1[N]N=C(S1)C)=O |
| Gibbs energy | -1229.126298 |
| Thermal correction to Energy | 0.330814 |
| Thermal correction to Enthalpy | 0.331758 |
| Thermal correction to Gibbs energy | 0.262246 |
