| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N(C)CC[NH+](C)C(C)(C)C)C(C)C |
| Molar mass | 411.30453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61781 |
| Number of basis functions | 510 |
| Zero Point Vibrational Energy | 0.687641 |
| InChI | InChI=1/C23H43N2O2S/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)28(26,27)25(11)13-12-24(10)23(7,8)9/h14-18,24H,12-13H2,1-11H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1551.163661 |
| Input SMILES | C[NH+](C(C)(C)C)CCN(S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C |
| Number of orbitals | 510 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C23H43N2O2S/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)28(26,27)25(11)13-12-24(10)23(7,8)9/h14-18,24H,12-13H2,1-11H3 |
| Total Energy | -1551.131824 |
| Entropy | 3.231259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1551.13088 |
| Standard InChI Key | InChIKey=AXSAEUNRYINPAG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][C]([C]([C]([CH]1)C(C)C)[S]([O])([O])N(C)CC[NH](C)C(C)(C)C)C(C)C |
| SMILES | C[NH](C(C)(C)C)CCN([S]([O])([O])[C]1[C]([CH][C]([CH][C]1C(C)C)C(C)C)C(C)C)C |
| Gibbs energy | -1551.22722 |
| Thermal correction to Energy | 0.719478 |
| Thermal correction to Enthalpy | 0.720422 |
| Thermal correction to Gibbs energy | 0.624082 |
