| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(C1=O)c2ccccc2F)/c3ccc(cc3)C4CCCCC4 |
| Molar mass | 467.1917 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03303 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.53788 |
| InChI | InChI=1/C25H28FN4O2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)28-29-25(27)33-22-15-23(31)30(24(22)32)21-10-6-5-9-20(21)26/h5-6,9-14,18,22,29H,2-4,7-8,15,27H2,1H3/b28-16+/t22-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1826.78244 |
| Input SMILES | O=C1C[C@@H](C(=O)N1c1ccccc1F)SC(=[NH2+])N/N=C(/c1ccc(cc1)C1CCCCC1)\C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H28FN4O2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)28-29-25(27)33-22-15-23(31)30(24(22)32)21-10-6-5-9-20(21)26/h5-6,9-14,18,22,29H,2-4,7-8,15,27H2,1H3/b28-16+/t22-/m0/s1 |
| Total Energy | -1826.753881 |
| Entropy | 3.169546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1826.752937 |
| Standard InChI Key | InChIKey=GBPJAOBKYKZJOB-MGZHSMRGSA-N |
| Final Isomeric SMILES | CC(=N/N[C](N)S[C@H]1CC(=O)N([C]2[CH][CH][CH][CH][C]2F)C1=O)\[C]3[CH][CH][C]([CH][CH]3)C4CCCCC4 |
| SMILES | O=C1C[C@@H](C(=O)N1[C]1[CH][CH][CH][CH][C]1F)S[C]([NH]/N=C(/[C]1[CH][CH][C]([CH][CH]1)C1CCCCC1)\C)[NH2] |
| Gibbs energy | -1826.847437 |
| Thermal correction to Energy | 0.566439 |
| Thermal correction to Enthalpy | 0.567383 |
| Thermal correction to Gibbs energy | 0.472882 |
