| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@H]([NH+]=c2c1)CNS(=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(cc5)F |
| Molar mass | 487.11481 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.78807 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.45848 |
| InChI | InChI=1/C22H22FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,25-26H,11H2,1-2H3,(H,27,28)(H,24,29,30)/t20-,22-/m1/s1/f/h24,27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2236.024393 |
| Input SMILES | Fc1ccc(cc1)C1=NO[C@@H](N1)c1sc(c(c1)S(=O)(=O)NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H22FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,25-26H,11H2,1-2H3,(H,27,28)(H,24,29,30)/t20-,22-/m1/s1 |
| Total Energy | -2235.996711 |
| Entropy | 3.107060D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2235.995766 |
| Standard InChI Key | InChIKey=DCJJEAITWFNIOL-IFMALSPDSA-N |
| Final Isomeric SMILES | C[C]1SC(=C[C]1[S]([O])(=O)NC[C@@H]2N[C]3C=CC(=C[C]3N2)C)[C@@H]4NC(=NO4)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C1=NO[C@@H](N1)C1=[CH][C]([C](S1)C)[S@@]([O])(=O)NC[C@H]1[NH][C]2[CH]=C(C=[CH][C]2[NH]1)C |
| Gibbs energy | -2236.088403 |
| Thermal correction to Energy | 0.486162 |
| Thermal correction to Enthalpy | 0.487106 |
| Thermal correction to Gibbs energy | 0.394469 |
