| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CN(C)Cc1cc2c(=O)c(cn(c2s1)CCCO)C(=O)NCc3ccc(cc3)Cl)c4ccco4 |
| Molar mass | 527.16456 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06406 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.575742 |
| InChI | InChI=1/C27H30ClN3O4S/c1-18(24-5-3-12-35-24)15-30(2)16-21-13-22-25(33)23(17-31(10-4-11-32)27(22)36-21)26(34)29-14-19-6-8-20(28)9-7-19/h3,5-9,12-13,17-18,32H,4,10-11,14-16H2,1-2H3,(H,29,34)/t18-/m1/s1/f/h29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2359.106068 |
| Input SMILES | OCCCn1cc(C(=O)NCc2ccc(cc2)Cl)c(=O)c2c1sc(c2)CN(C[C@H](c1ccco1)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30ClN3O4S/c1-18(24-5-3-12-35-24)15-30(2)16-21-13-22-25(33)23(17-31(10-4-11-32)27(22)36-21)26(34)29-14-19-6-8-20(28)9-7-19/h3,5-9,12-13,17-18,32H,4,10-11,14-16H2,1-2H3,(H,29,34)/t18-/m1/s1 |
| Total Energy | -2359.07358 |
| Entropy | 3.517625D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2359.072636 |
| Standard InChI Key | InChIKey=AVHXFNBHPARSTM-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C@H](CN(C)CC1=C[C]2[C](S1)N(CCCO)C=C(C(=O)NC[C]3[CH][CH][C](Cl)[CH][CH]3)C2=O)c4occc4 |
| SMILES | OCCCN1C=C([C]([NH]C[C]2[CH][CH][C]([CH][CH]2)Cl)=O)C(=O)[C]2[C]1SC(=[CH]2)CN(C[C@H](C1=[CH][CH]=CO1)C)C |
| Gibbs energy | -2359.177514 |
| Thermal correction to Energy | 0.608229 |
| Thermal correction to Enthalpy | 0.609173 |
| Thermal correction to Gibbs energy | 0.504296 |
