| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)/C=C/c2cc(ccc2F)Br)S(=O)(=O)NCCC(=O)[O-] |
| Molar mass | 468.98691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.04008 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.334586 |
| InChI | InChI=1/C18H15BrFN2O5S/c19-13-2-7-16(20)12(11-13)1-8-17(23)22-14-3-5-15(6-4-14)28(26,27)21-10-9-18(24)25/h1-8,11,21H,9-10H2,(H,22,23)/b8-1+/f/h22H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -4240.048601 |
| Input SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)NCCC(=O)[O-])/C=C/c1cc(Br)ccc1F |
| Number of orbitals | 469 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C18H15BrFN2O5S/c19-13-2-7-16(20)12(11-13)1-8-17(23)22-14-3-5-15(6-4-14)28(26,27)21-10-9-18(24)25/h1-8,11,21H,9-10H2,(H,22,23)/b8-1+ |
| Total Energy | -4240.023475 |
| Entropy | 3.004528D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4240.022531 |
| Standard InChI Key | InChIKey=NWUOLVIXILVUBE-UNXLUWIOSA-N |
| Final Isomeric SMILES | [O][C]([O])CCN[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)\C=C\[C]2[CH][C](Br)[CH][CH][C]2F |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)NCC[C]([O])[O])/C=C/[C]1[CH][C]([CH][CH][C]1F)Br |
| Gibbs energy | -4240.112111 |
| Thermal correction to Energy | 0.359713 |
| Thermal correction to Enthalpy | 0.360657 |
| Thermal correction to Gibbs energy | 0.271077 |
