| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1nccs1)N2C(=O)/C(=C/c3ccccc3)/SC2=S |
| Molar mass | 375.01699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59384 |
| Number of basis functions | 398 |
| Zero Point Vibrational Energy | 0.290253 |
| InChI | InChI=1/C16H13N3O2S3/c1-10(13(20)18-15-17-7-8-23-15)19-14(21)12(24-16(19)22)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,20)/b12-9-/t10-/m0/s1/f/h18H |
| Number of occupied orbitals | 97 |
| Energy at 0K | -2118.794688 |
| Input SMILES | O=C([C@@H](N1C(=S)S/C(=C\c2ccccc2)/C1=O)C)Nc1nccs1 |
| Number of orbitals | 398 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C16H13N3O2S3/c1-10(13(20)18-15-17-7-8-23-15)19-14(21)12(24-16(19)22)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,20)/b12-9-/t10-/m0/s1 |
| Total Energy | -2118.7744 |
| Entropy | 2.499681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2118.773456 |
| Standard InChI Key | InChIKey=KNNNLWWEBUIPSR-JMZICWNOSA-N |
| Final Isomeric SMILES | C[C@H](N1C(=S)S\C(=C/[C]2[CH][CH][CH][CH][CH]2)C1=O)C(=O)Nc3sccn3 |
| SMILES | O=C([C@@H](N1C(=S)S/C(=C\[C]2[CH][CH][CH][CH][CH]2)/C1=O)C)N[C]1SC=[CH][N]=1 |
| Gibbs energy | -2118.847984 |
| Thermal correction to Energy | 0.310541 |
| Thermal correction to Enthalpy | 0.311485 |
| Thermal correction to Gibbs energy | 0.236957 |
