| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=c2cc(ccc2=[NH+]1)Br)CCNS(=O)(=O)c3cc(c(cc3OC)Cl)OC |
| Molar mass | 487.00939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.1696 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.411068 |
| InChI | InChI=1/C19H21BrClN2O4S/c1-11-13(14-8-12(20)4-5-16(14)23-11)6-7-22-28(24,25)19-10-17(26-2)15(21)9-18(19)27-3/h4-5,8-11,23H,6-7H2,1-3H3,(H,22,24,25)/t11-/m0/s1/f/h22H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4566.220066 |
| Input SMILES | COc1cc(Cl)c(cc1S(=O)(=O)NCCC1=c2cc(Br)ccc2=[NH+][C@H]1C)OC |
| Number of orbitals | 485 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C19H21BrClN2O4S/c1-11-13(14-8-12(20)4-5-16(14)23-11)6-7-22-28(24,25)19-10-17(26-2)15(21)9-18(19)27-3/h4-5,8-11,23H,6-7H2,1-3H3,(H,22,24,25)/t11-/m0/s1 |
| Total Energy | -4566.193832 |
| Entropy | 2.941204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4566.192888 |
| Standard InChI Key | InChIKey=ABOMOJSULXXWJV-NSHDSACASA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([C]([CH][C]1Cl)OC)[S]([O])(=O)NCCC2=C3C=C(Br)C=C[C]3N[C@H]2C |
| SMILES | C[C@H]1C(=[C]2[C]([NH]1)[CH]=[CH][C](=[CH]2)Br)CCN[S@]([O])(=O)[C]1[CH][C]([C]([CH][C]1OC)Cl)OC |
| Gibbs energy | -4566.28058 |
| Thermal correction to Energy | 0.437302 |
| Thermal correction to Enthalpy | 0.438247 |
| Thermal correction to Gibbs energy | 0.350554 |
