| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCN2C(=O)/C(=C\3/c4ccccc4N(C3=O)CC(=O)NCc5ccccc5)/SC2=S |
| Molar mass | 513.11809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.75492 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.492207 |
| InChI | InChI=1/C28H23N3O3S2/c32-23(29-17-20-11-5-2-6-12-20)18-31-22-14-8-7-13-21(22)24(26(31)33)25-27(34)30(28(35)36-25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,29,32)/b25-24+/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2256.226072 |
| Input SMILES | O=C(CN1C(=O)/C(=C\2/SC(=S)N(C2=O)CCc2ccccc2)/c2c1cccc2)NCc1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H23N3O3S2/c32-23(29-17-20-11-5-2-6-12-20)18-31-22-14-8-7-13-21(22)24(26(31)33)25-27(34)30(28(35)36-25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,29,32)/b25-24+ |
| Total Energy | -2256.196321 |
| Entropy | 3.413819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2256.195377 |
| Standard InChI Key | InChIKey=ZXHYIOCIOHWRJZ-OCOZRVBESA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)\C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c4ccccc14)NCc5ccccc5 |
| SMILES | O=C(CN1C(=O)/C(=C\2/SC(=S)N(C2=O)CCc2ccccc2)/c2c1cccc2)NCc1ccccc1 |
| Gibbs energy | -2256.29716 |
| Thermal correction to Energy | 0.521959 |
| Thermal correction to Enthalpy | 0.522903 |
| Thermal correction to Gibbs energy | 0.42112 |
