| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=CCC[C@H](C2)C[NH+]3CCC(=CC3)c4cccs4 |
| Molar mass | 336.1786 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3612 |
| Number of basis functions | 416 |
| Zero Point Vibrational Energy | 0.467009 |
| InChI | InChI=1/C22H26NS/c1-2-7-19(8-3-1)21-9-4-6-18(16-21)17-23-13-11-20(12-14-23)22-10-5-15-24-22/h1-3,5,7-11,15,18,23H,4,6,12-14,16-17H2/t18-/m1/s1 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -1299.507335 |
| Input SMILES | c1ccc(cc1)C1=CCC[C@H](C1)C[NH+]1CCC(=CC1)c1cccs1 |
| Number of orbitals | 416 |
| Number of virtual orbitals | 326 |
| Standard InChI | InChI=1S/C22H26NS/c1-2-7-19(8-3-1)21-9-4-6-18(16-21)17-23-13-11-20(12-14-23)22-10-5-15-24-22/h1-3,5,7-11,15,18,23H,4,6,12-14,16-17H2/t18-/m1/s1 |
| Total Energy | -1299.487409 |
| Entropy | 2.456046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1299.486465 |
| Standard InChI Key | InChIKey=JKGGGUVZXIIRPY-GOSISDBHSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)C2=CCC[C@@H](C[NH]3CCC(=CC3)c4sccc4)C2 |
| SMILES | C1C[C@@H](C[NH]2CCC(=CC2)C2=[CH][CH]=[CH]S2)CC(=C1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1299.559692 |
| Thermal correction to Energy | 0.486934 |
| Thermal correction to Enthalpy | 0.487878 |
| Thermal correction to Gibbs energy | 0.414651 |
