| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)c5ccccc5 |
| Molar mass | 493.14601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8665 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.49419 |
| InChI | InChI=1/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36)/f/h30,32H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1896.553899 |
| Input SMILES | COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36) |
| Total Energy | -1896.524596 |
| Entropy | 3.262150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1896.523652 |
| Standard InChI Key | InChIKey=RITGKNDCUSDTQJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | COc1c(C)cccc1C(=O)NC(=S)Nc2ccc3oc(nc3c2)c4ccc(cc4)c5ccccc5 |
| SMILES | COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 |
| Gibbs energy | -1896.620913 |
| Thermal correction to Energy | 0.523493 |
| Thermal correction to Enthalpy | 0.524437 |
| Thermal correction to Gibbs energy | 0.427176 |
