| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](C[NH+](C1)CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c3ccc(cc3)C(C)C)C |
| Molar mass | 479.30559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68393 |
| Number of basis functions | 585 |
| Zero Point Vibrational Energy | 0.727072 |
| InChI | InChI=1/C25H43N4O3S/c1-20(2)23-5-7-24(8-6-23)33(31,32)29(12-9-25(30)28-13-10-26-11-14-28)16-15-27-18-21(3)17-22(4)19-27/h5-8,20-22,26-27H,9-19H2,1-4H3/t21-,22-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1810.65736 |
| Input SMILES | C[C@@H]1C[C@@H](C)C[NH+](C1)CCN(S(=O)(=O)c1ccc(cc1)C(C)C)CCC(=O)N1CCNCC1 |
| Number of orbitals | 585 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C25H43N4O3S/c1-20(2)23-5-7-24(8-6-23)33(31,32)29(12-9-25(30)28-13-10-26-11-14-28)16-15-27-18-21(3)17-22(4)19-27/h5-8,20-22,26-27H,9-19H2,1-4H3/t21-,22-/m1/s1 |
| Total Energy | -1810.624728 |
| Entropy | 3.474023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1810.623784 |
| Standard InChI Key | InChIKey=YKGRBERDKNFZIQ-FGZHOGPDSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(CC[NH]2C[C@H](C)C[C@@H](C)C2)CCC(=O)N3CCNCC3 |
| SMILES | C[C@@H]1C[C@@H](C)C[NH](C1)CCN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C)CCC(=O)N1CCNCC1 |
| Gibbs energy | -1810.727362 |
| Thermal correction to Energy | 0.759704 |
| Thermal correction to Enthalpy | 0.760648 |
| Thermal correction to Gibbs energy | 0.65707 |
