| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(=O)c2c([nH]c1=S)C[C@H](S2)C |
| Molar mass | 228.03911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84936 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.222598 |
| InChI | InChI=1/C9H13N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5,10,13H,3-4H2,1-2H3/t5-/m1/s1 |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1326.393727 |
| Input SMILES | CCn1c(=S)[nH]c2c(c1=O)S[C@@H](C2)C |
| Number of orbitals | 242 |
| Number of virtual orbitals | 182 |
| Standard InChI | InChI=1S/C9H13N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5,10,13H,3-4H2,1-2H3/t5-/m1/s1 |
| Total Energy | -1326.380897 |
| Entropy | 1.799631D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1326.379953 |
| Standard InChI Key | InChIKey=WVPGVVUEWHAOOG-RXMQYKEDSA-N |
| Final Isomeric SMILES | CCN1[C](S)NC2=C(S[C@H](C)C2)C1=O |
| SMILES | CC[N]1[C](S)NC2=C(C1=O)S[C@@H](C2)C |
| Gibbs energy | -1326.433609 |
| Thermal correction to Energy | 0.235428 |
| Thermal correction to Enthalpy | 0.236373 |
| Thermal correction to Gibbs energy | 0.182716 |
