| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)N3CCC(CC3)CNC(=O)C |
| Molar mass | 393.17223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64121 |
| Number of basis functions | 463 |
| Zero Point Vibrational Energy | 0.487037 |
| InChI | InChI=1/C19H27N3O4S/c1-13-10-17-11-16(4-5-18(17)22(13)27(3,25)26)19(24)21-8-6-15(7-9-21)12-20-14(2)23/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,20,23)/t13-/m1/s1/f/h20H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1595.019426 |
| Input SMILES | CC(=O)NCC1CCN(CC1)C(=O)c1ccc2c(c1)C[C@H](N2S(=O)(=O)C)C |
| Number of orbitals | 463 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H27N3O4S/c1-13-10-17-11-16(4-5-18(17)22(13)27(3,25)26)19(24)21-8-6-15(7-9-21)12-20-14(2)23/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,20,23)/t13-/m1/s1 |
| Total Energy | -1594.994154 |
| Entropy | 2.869294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.99321 |
| Standard InChI Key | InChIKey=SFPZUJZBHUZYID-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C]2[CH][C]([CH][CH][C]2N1[S](C)(=O)=O)C(=O)N3CC[C@H](CC3)CNC(C)=O |
| SMILES | CC(=O)NC[C@@H]1CCN(CC1)C(=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@H](N2S(=O)(=O)C)C |
| Gibbs energy | -1595.078758 |
| Thermal correction to Energy | 0.512309 |
| Thermal correction to Enthalpy | 0.513253 |
| Thermal correction to Gibbs energy | 0.427705 |
