| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2csc3c2c(=O)n(c(n3)SCC(=O)N(C)Cc4cccs4)CC=C |
| Molar mass | 481.09524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56065 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.458991 |
| InChI | InChI=1/C24H23N3O2S3/c1-4-11-27-23(29)21-19(17-9-7-16(2)8-10-17)14-31-22(21)25-24(27)32-15-20(28)26(3)13-18-6-5-12-30-18/h4-10,12,14H,1,11,13,15H2,2-3H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2427.369183 |
| Input SMILES | C=CCn1c(SCC(=O)N(Cc2cccs2)C)nc2c(c1=O)c(cs2)c1ccc(cc1)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H23N3O2S3/c1-4-11-27-23(29)21-19(17-9-7-16(2)8-10-17)14-31-22(21)25-24(27)32-15-20(28)26(3)13-18-6-5-12-30-18/h4-10,12,14H,1,11,13,15H2,2-3H3 |
| Total Energy | -2427.339854 |
| Entropy | 3.291162D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2427.338909 |
| Standard InChI Key | InChIKey=XKMMQNBOHZDZLS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=CS[C]3[N][C](SCC(=O)N(C)Cc4sccc4)N(CC=C)C(=O)[C]23 |
| SMILES | C=CCN1[C]([N][C]2[C]([C](=CS2)[C]2[CH][CH][C]([CH][CH]2)C)C1=O)SCC(=O)N(CC1=[CH][CH]=CS1)C |
| Gibbs energy | -2427.437035 |
| Thermal correction to Energy | 0.488321 |
| Thermal correction to Enthalpy | 0.489265 |
| Thermal correction to Gibbs energy | 0.391139 |
