| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)S(=O)(=O)N)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C |
| Molar mass | 425.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.24339 |
| Number of basis functions | 501 |
| Zero Point Vibrational Energy | 0.545489 |
| InChI | InChI=1/C20H31N3O5S/c1-14(15-6-8-17(9-7-15)29(21,26)27)22(5)18(24)16-10-12-23(13-11-16)19(25)28-20(2,3)4/h6-9,14,16H,10-13H2,1-5H3,(H2,21,26,27)/t14-/m0/s1/f/h21H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1710.023759 |
| Input SMILES | C[C@H](N(C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C)c1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 501 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C20H31N3O5S/c1-14(15-6-8-17(9-7-15)29(21,26)27)22(5)18(24)16-10-12-23(13-11-16)19(25)28-20(2,3)4/h6-9,14,16H,10-13H2,1-5H3,(H2,21,26,27)/t14-/m0/s1 |
| Total Energy | -1709.994994 |
| Entropy | 3.145564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1709.99405 |
| Standard InChI Key | InChIKey=BBQFCRCEWJOBCV-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C@@H]([C]1[CH][CH][C]([CH][CH]1)[S](N)(=O)=O)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C |
| SMILES | C[C@@H]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)N(C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C |
| Gibbs energy | -1710.087835 |
| Thermal correction to Energy | 0.574253 |
| Thermal correction to Enthalpy | 0.575197 |
| Thermal correction to Gibbs energy | 0.481412 |
