| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1N[C@H](C)c2ccc(cc2)SC)Cl |
| Molar mass | 291.08485 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05045 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.324229 |
| InChI | InChI=1/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1527.492437 |
| Input SMILES | CSc1ccc(cc1)[C@H](Nc1ccc(cc1C)Cl)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C16H18ClNS/c1-11-10-14(17)6-9-16(11)18-12(2)13-4-7-15(19-3)8-5-13/h4-10,12,18H,1-3H3/t12-/m1/s1 |
| Total Energy | -1527.474346 |
| Entropy | 2.274157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1527.473401 |
| Standard InChI Key | InChIKey=QJUVTCKHCWQIGD-GFCCVEGCSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H](C)N[C]2[CH][CH][C](Cl)[CH][C]2C |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@H](N[C]1[CH][CH][C]([CH][C]1C)Cl)C |
| Gibbs energy | -1527.541205 |
| Thermal correction to Energy | 0.34232 |
| Thermal correction to Enthalpy | 0.343265 |
| Thermal correction to Gibbs energy | 0.275461 |
