| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](N(c3ccccc3N2)CC(=O)N4CCOCC4)c5cccs5)C(=O)C1)C |
| Molar mass | 451.19296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06406 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.54697 |
| InChI | InChI=1/C25H29N3O3S/c1-25(2)14-18-23(20(29)15-25)24(21-8-5-13-32-21)28(19-7-4-3-6-17(19)26-18)16-22(30)27-9-11-31-12-10-27/h3-8,13,24,26H,9-12,14-16H2,1-2H3/t24-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1748.454427 |
| Input SMILES | O=C(N1CCOCC1)CN1c2ccccc2NC2=C([C@H]1c1cccs1)C(=O)CC(C2)(C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H29N3O3S/c1-25(2)14-18-23(20(29)15-25)24(21-8-5-13-32-21)28(19-7-4-3-6-17(19)26-18)16-22(30)27-9-11-31-12-10-27/h3-8,13,24,26H,9-12,14-16H2,1-2H3/t24-/m1/s1 |
| Total Energy | -1748.427772 |
| Entropy | 2.898071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.426828 |
| Standard InChI Key | InChIKey=HWQTVFGFCZEEEV-XMMPIXPASA-N |
| Final Isomeric SMILES | CC1(C)CC(=O)C2=C(C1)N[C]3[CH][CH][CH][CH][C]3N(CC(=O)N4CCOCC4)[C@@H]2c5sccc5 |
| SMILES | O=C(N1CCOCC1)CN1[C@H](C2=[CH][CH]=CS2)C2=C(N[C]3[C]1[CH][CH][CH][CH]3)CC(CC2=O)(C)C |
| Gibbs energy | -1748.513234 |
| Thermal correction to Energy | 0.573625 |
| Thermal correction to Enthalpy | 0.574569 |
| Thermal correction to Gibbs energy | 0.488163 |
