| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)c2cc3ccc(cc3s2)F)S(=O)(=O)NCCC[NH+]4CCOCC4 |
| Molar mass | 478.12705 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06514 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.494608 |
| InChI | InChI=1/C22H25FN3O4S2/c23-17-3-2-16-14-21(31-20(16)15-17)22(27)25-18-4-6-19(7-5-18)32(28,29)24-8-1-9-26-10-12-30-13-11-26/h2-7,14-15,26H,1,8-13H2,(H,25,27)(H,24,28,29)/f/h24-25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2204.153301 |
| Input SMILES | Fc1ccc2c(c1)sc(c2)C(=O)Nc1ccc(cc1)S(=O)(=O)NCCC[NH+]1CCOCC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H25FN3O4S2/c23-17-3-2-16-14-21(31-20(16)15-17)22(27)25-18-4-6-19(7-5-18)32(28,29)24-8-1-9-26-10-12-30-13-11-26/h2-7,14-15,26H,1,8-13H2,(H,25,27)(H,24,28,29) |
| Total Energy | -2204.12607 |
| Entropy | 3.083951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2204.125126 |
| Standard InChI Key | InChIKey=XXZMRWMTWMSUKA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)(NCCC[NH]1CCOCC1)[C]2[CH][CH][C]([CH][CH]2)NC(=O)C3=C[C]4[CH][CH][C](F)[CH][C]4S3 |
| SMILES | O=C(C1=[CH][C]2[C]([CH][C]([CH][CH]2)F)S1)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)NCCC[NH]1CCOCC1 |
| Gibbs energy | -2204.217074 |
| Thermal correction to Energy | 0.52184 |
| Thermal correction to Enthalpy | 0.522784 |
| Thermal correction to Gibbs energy | 0.430835 |
