| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NC1CCCCCC1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)OC |
| Molar mass | 423.21918 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.20611 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.576743 |
| InChI | InChI=1/C21H33N3O4S/c1-17(21(25)22-18-7-5-3-4-6-8-18)23-13-15-24(16-14-23)29(26,27)20-11-9-19(28-2)10-12-20/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,22,25)/t17-/m1/s1/f/h22H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1674.10372 |
| Input SMILES | COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC1CCCCCC1)C |
| Number of orbitals | 505 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C21H33N3O4S/c1-17(21(25)22-18-7-5-3-4-6-8-18)23-13-15-24(16-14-23)29(26,27)20-11-9-19(28-2)10-12-20/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,22,25)/t17-/m1/s1 |
| Total Energy | -1674.076631 |
| Entropy | 3.003052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1674.075687 |
| Standard InChI Key | InChIKey=CYFJBALXCIEYLA-QGZVFWFLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCN(CC2)[C@H](C)C(=O)NC3CCCCCC3 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC1CCCCCC1)C |
| Gibbs energy | -1674.165223 |
| Thermal correction to Energy | 0.603832 |
| Thermal correction to Enthalpy | 0.604776 |
| Thermal correction to Gibbs energy | 0.515241 |
