| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1cc2cccc(c2o1)OC)N(CCCN3CCOCC3)C(=S)Nc4cccc(c4)Cl |
| Molar mass | 487.16964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02079 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.562123 |
| InChI | InChI=1/C25H31ClN3O3S/c1-18(23-16-19-6-3-9-22(30-2)24(19)32-23)29(11-5-10-28-12-14-31-15-13-28)25(33)27-21-8-4-7-20(26)17-21/h3-4,6-9,16-18,27,33H,5,10-15H2,1-2H3/t18-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2208.485496 |
| Input SMILES | COc1cccc2c1oc(c2)[C@@H](N(C(=S)Nc1cccc(c1)Cl)CCCN1CCOCC1)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H31ClN3O3S/c1-18(23-16-19-6-3-9-22(30-2)24(19)32-23)29(11-5-10-28-12-14-31-15-13-28)25(33)27-21-8-4-7-20(26)17-21/h3-4,6-9,16-18,27,33H,5,10-15H2,1-2H3/t18-/m0/s1 |
| Total Energy | -2208.456176 |
| Entropy | 3.236559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2208.455232 |
| Standard InChI Key | InChIKey=HSTWGVJTAWEBJC-SFHVURJKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2C=C(O[C]12)[C@H](C)N(CCCN3CCOCC3)[C](S)N[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1OC(=[CH]2)[C@@H]([N]([C](S)N[C]1[CH][CH][CH][C]([CH]1)Cl)CCCN1CCOCC1)C |
| Gibbs energy | -2208.55173 |
| Thermal correction to Energy | 0.591443 |
| Thermal correction to Enthalpy | 0.592387 |
| Thermal correction to Gibbs energy | 0.495889 |
