| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)c2nc(on2)C[NH+]3CCC[C@@H](C3)C(=O)NCCSCc4ccccc4F |
| Molar mass | 511.2543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22242 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.656488 |
| InChI | InChI=1/C28H36FN4O2S/c1-28(2,3)23-12-10-20(11-13-23)26-31-25(35-32-26)18-33-15-6-8-21(17-33)27(34)30-14-16-36-19-22-7-4-5-9-24(22)29/h4-5,7,9-13,21,33H,6,8,14-19H2,1-3H3,(H,30,34)/t21-/m0/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1944.88263 |
| Input SMILES | O=C([C@H]1CCC[NH+](C1)Cc1onc(n1)c1ccc(cc1)C(C)(C)C)NCCSCc1ccccc1F |
| Number of orbitals | 616 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H36FN4O2S/c1-28(2,3)23-12-10-20(11-13-23)26-31-25(35-32-26)18-33-15-6-8-21(17-33)27(34)30-14-16-36-19-22-7-4-5-9-24(22)29/h4-5,7,9-13,21,33H,6,8,14-19H2,1-3H3,(H,30,34)/t21-/m0/s1 |
| Total Energy | -1944.849583 |
| Entropy | 3.627738D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1944.848638 |
| Standard InChI Key | InChIKey=KQBXJQFDUBHELV-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)[C]2[N]O[C](C[NH]3CCC[C@@H](C3)C(=O)NCCSC[C]4[CH][CH][CH][CH][C]4F)[N]2 |
| SMILES | O=[C]([NH]CCSC[C]1[CH][CH][CH][CH][C]1F)[C@H]1CCC[NH](C1)C[C]1[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1944.956799 |
| Thermal correction to Energy | 0.689535 |
| Thermal correction to Enthalpy | 0.69048 |
| Thermal correction to Gibbs energy | 0.582319 |
