| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCOc2ccc(cc2)C(=O)NC(=S)Nc3ccccc3C(=O)NCc4ccco4 |
| Molar mass | 499.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61508 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.519674 |
| InChI | InChI=1/C28H25N3O4S/c32-26(21-12-14-22(15-13-21)35-18-16-20-7-2-1-3-8-20)31-28(36)30-25-11-5-4-10-24(25)27(33)29-19-23-9-6-17-34-23/h1-15,17H,16,18-19H2,(H,29,33)(H2,30,31,32,36)/f/h29-31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1934.675014 |
| Input SMILES | S=C(Nc1ccccc1C(=O)NCc1ccco1)NC(=O)c1ccc(cc1)OCCc1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H25N3O4S/c32-26(21-12-14-22(15-13-21)35-18-16-20-7-2-1-3-8-20)31-28(36)30-25-11-5-4-10-24(25)27(33)29-19-23-9-6-17-34-23/h1-15,17H,16,18-19H2,(H,29,33)(H2,30,31,32,36) |
| Total Energy | -1934.644784 |
| Entropy | 3.434982D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1934.64384 |
| Standard InChI Key | InChIKey=VXFNLQQHQHBDDI-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NCc1occc1)c2ccccc2NC(=S)NC(=O)c3ccc(OCCc4ccccc4)cc3 |
| SMILES | S=C(Nc1ccccc1C(=O)NCc1ccco1)NC(=O)c1ccc(cc1)OCCc1ccccc1 |
| Gibbs energy | -1934.746254 |
| Thermal correction to Energy | 0.549904 |
| Thermal correction to Enthalpy | 0.550848 |
| Thermal correction to Gibbs energy | 0.448434 |
