| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C[NH+]2CCN(CC2)CC(=O)N[C@H](c3ccc(cc3)F)c4cccs4 |
| Molar mass | 450.20154 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10786 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.548418 |
| InChI | InChI=1/C26H29FN3OS/c27-23-12-10-22(11-13-23)26(24-9-5-19-32-24)28-25(31)20-30-17-15-29(16-18-30)14-4-8-21-6-2-1-3-7-21/h1-13,19,26,29H,14-18,20H2,(H,28,31)/b8-4+/t26-/m1/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1735.851881 |
| Input SMILES | O=C(N[C@@H](c1cccs1)c1ccc(cc1)F)CN1CC[NH+](CC1)C/C=C/c1ccccc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29FN3OS/c27-23-12-10-22(11-13-23)26(24-9-5-19-32-24)28-25(31)20-30-17-15-29(16-18-30)14-4-8-21-6-2-1-3-7-21/h1-13,19,26,29H,14-18,20H2,(H,28,31)/b8-4+/t26-/m1/s1 |
| Total Energy | -1735.824386 |
| Entropy | 3.209660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1735.823442 |
| Standard InChI Key | InChIKey=GMDCORZVGUMLGV-GAAFDJBNSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@@H](NC(=O)CN2CC[NH](CC2)C\C=C\[C]3[CH][CH][CH][CH][CH]3)c4sccc4 |
| SMILES | O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C1=[CH][CH]=CS1)CN1CC[NH](CC1)C/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1735.919138 |
| Thermal correction to Energy | 0.575913 |
| Thermal correction to Enthalpy | 0.576857 |
| Thermal correction to Gibbs energy | 0.481161 |
