| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)c2ccc(c(c2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3)C(C)C |
| Molar mass | 415.16915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70324 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.497235 |
| InChI | InChI=1/C22H27N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16H,10-13H2,1-3H3,(H,23,27,28)/f/h23H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1654.185893 |
| Input SMILES | CC1CCN(CC1)c1ccc(c(c1)C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C(C)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C22H27N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16H,10-13H2,1-3H3,(H,23,27,28) |
| Total Energy | -1654.160251 |
| Entropy | 2.865672D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1654.159307 |
| Standard InChI Key | InChIKey=QAWWVPJZADRGRA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N[C]2[CH][CH][C]([CH][C]2C([O])=O)N3CCC(C)CC3 |
| SMILES | C[C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([C]([CH]1)[C]([O])=O)N[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1654.244747 |
| Thermal correction to Energy | 0.522877 |
| Thermal correction to Enthalpy | 0.523821 |
| Thermal correction to Gibbs energy | 0.438381 |
