| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)N2C(=O)/C(=C/c3ccco3)/SC2=S |
| Molar mass | 437.01739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.26785 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.335903 |
| InChI | InChI=1/C17H15N3O5S3/c1-10(15(21)19-11-4-6-13(7-5-11)28(18,23)24)20-16(22)14(27-17(20)26)9-12-3-2-8-25-12/h2-10H,1H3,(H,19,21)(H2,18,23,24)/t10-/m0/s1/f/h19H,18H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2382.27949 |
| Input SMILES | O=C([C@@H](N1C(=S)S/C(=C\c2ccco2)/C1=O)C)Nc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 462 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C17H15N3O5S3/c1-10(15(21)19-11-4-6-13(7-5-11)28(18,23)24)20-16(22)14(27-17(20)26)9-12-3-2-8-25-12/h2-10H,1H3,(H,19,21)(H2,18,23,24)/t10-/m0/s1 |
| Total Energy | -2382.254916 |
| Entropy | 2.861781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2382.253972 |
| Standard InChI Key | InChIKey=UFDRBPOMTUQUPN-JTQLQIEISA-N |
| Final Isomeric SMILES | C[C@H](N1C(=S)SC(=Cc2occc2)C1=O)C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O |
| SMILES | O=C([C@@H](N1C(=S)S/C(=[CH][C]2=[CH][CH]=CO2)/C1=O)C)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -2382.339296 |
| Thermal correction to Energy | 0.360477 |
| Thermal correction to Enthalpy | 0.361422 |
| Thermal correction to Gibbs energy | 0.276098 |
