| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1c2nnc(o2)SCC(=O)N(C/C=C/c3ccccc3)c4ccc5c(c4)OCCO5 |
| Molar mass | 499.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82787 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.517923 |
| InChI | InChI=1/C28H25N3O4S/c1-20-8-5-6-12-23(20)27-29-30-28(35-27)36-19-26(32)31(15-7-11-21-9-3-2-4-10-21)22-13-14-24-25(18-22)34-17-16-33-24/h2-14,18H,15-17,19H2,1H3/b11-7+ |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1934.624336 |
| Input SMILES | O=C(N(c1ccc2c(c1)OCCO2)C/C=C/c1ccccc1)CSc1nnc(o1)c1ccccc1C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H25N3O4S/c1-20-8-5-6-12-23(20)27-29-30-28(35-27)36-19-26(32)31(15-7-11-21-9-3-2-4-10-21)22-13-14-24-25(18-22)34-17-16-33-24/h2-14,18H,15-17,19H2,1H3/b11-7+ |
| Total Energy | -1934.594655 |
| Entropy | 3.341137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1934.593711 |
| Standard InChI Key | InChIKey=PDVAVIWANPNLOH-YRNVUSSQSA-N |
| Final Isomeric SMILES | Cc1ccccc1c2oc(SCC(=O)N(C\C=C\c3ccccc3)c4ccc5OCCOc5c4)nn2 |
| SMILES | O=C(N(c1ccc2c(c1)OCCO2)C/C=C/c1ccccc1)CSc1nnc(o1)c1ccccc1C |
| Gibbs energy | -1934.693327 |
| Thermal correction to Energy | 0.547604 |
| Thermal correction to Enthalpy | 0.548548 |
| Thermal correction to Gibbs energy | 0.448932 |
