| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c\2c(oc1C(=O)NC3CCCCC3)CCC/C2=N\NC(=S)N |
| Molar mass | 348.162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91385 |
| Number of basis functions | 412 |
| Zero Point Vibrational Energy | 0.436021 |
| InChI | InChI=1/C17H25N4O2S/c1-10-14-12(20-21-17(18)24)8-5-9-13(14)23-15(10)16(22)19-11-6-3-2-4-7-11/h11,21,24H,2-9,18H2,1H3,(H,19,22)/b20-12+/f/h19H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -1422.349989 |
| Input SMILES | NC(=S)N/N=C/1\CCCc2c1c(C)c(o2)C(=O)NC1CCCCC1 |
| Number of orbitals | 412 |
| Number of virtual orbitals | 319 |
| Standard InChI | InChI=1S/C17H25N4O2S/c1-10-14-12(20-21-17(18)24)8-5-9-13(14)23-15(10)16(22)19-11-6-3-2-4-7-11/h11,21,24H,2-9,18H2,1H3,(H,19,22)/b20-12+ |
| Total Energy | -1422.327852 |
| Entropy | 2.593225D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1422.326908 |
| Standard InChI Key | InChIKey=DREWVWOIXQIDDA-UDWIEESQSA-N |
| Final Isomeric SMILES | Cc1c(oc2CCCC(=N\N[C](N)S)/c12)C(=O)NC3CCCCC3 |
| SMILES | O=C(C1=[C]([C]2=C(O1)CCC/C/2=N\[NH][C](S)[NH2])C)NC1CCCCC1 |
| Gibbs energy | -1422.404225 |
| Thermal correction to Energy | 0.458159 |
| Thermal correction to Enthalpy | 0.459103 |
| Thermal correction to Gibbs energy | 0.381785 |
