| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)NC(=S)NC[C@H]2C[C@H]3CC[NH+]2C[C@@H]3C[NH+]4CCN(CC4)c5ccc(cc5)F |
| Molar mass | 512.30975 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24581 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.729836 |
| InChI | InChI=1/C28H42FN6S/c1-32(2)25-9-5-24(6-10-25)31-28(36)30-18-27-17-21-11-12-35(27)20-22(21)19-33-13-15-34(16-14-33)26-7-3-23(29)4-8-26/h3-10,21-22,27,30-31,33,35-36H,11-20H2,1-2H3/t21-,22+,27-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1906.599368 |
| Input SMILES | S=C(Nc1ccc(cc1)N(C)C)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(CC1)c1ccc(cc1)F |
| Number of orbitals | 626 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C28H42FN6S/c1-32(2)25-9-5-24(6-10-25)31-28(36)30-18-27-17-21-11-12-35(27)20-22(21)19-33-13-15-34(16-14-33)26-7-3-23(29)4-8-26/h3-10,21-22,27,30-31,33,35-36H,11-20H2,1-2H3/t21-,22+,27-/m1/s1 |
| Total Energy | -1906.567557 |
| Entropy | 3.438538D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1906.566613 |
| Standard InChI Key | InChIKey=PBMKMYLVPWBTAZ-UMTXDNHDSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)N[C](S)NC[C@H]2C[C@H]3CC[N@@H]2C[C@@H]3C[NH]4CCN(CC4)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | S[C]([NH][C]1[CH][CH][C]([CH][CH]1)N(C)C)NC[C@H]1C[C@H]2CC[N@@H]1C[C@@H]2C[NH]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1906.669133 |
| Thermal correction to Energy | 0.761647 |
| Thermal correction to Enthalpy | 0.762591 |
| Thermal correction to Gibbs energy | 0.660071 |
