| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1N[C@H]2CCSc3c2cccc3)Cl |
| Molar mass | 289.0692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40937 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.303477 |
| InChI | InChI=1/C16H16ClNS/c1-11-6-7-12(17)10-15(11)18-14-8-9-19-16-5-3-2-4-13(14)16/h2-7,10,14,18H,8-9H2,1H3/t14-/m0/s1 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1526.351362 |
| Input SMILES | Clc1ccc(c(c1)N[C@H]1CCSc2c1cccc2)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C16H16ClNS/c1-11-6-7-12(17)10-15(11)18-14-8-9-19-16-5-3-2-4-13(14)16/h2-7,10,14,18H,8-9H2,1H3/t14-/m0/s1 |
| Total Energy | -1526.335445 |
| Entropy | 2.098642D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1526.334501 |
| Standard InChI Key | InChIKey=YBVBVSGBMWJRQE-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](Cl)[CH][C]1N[C@H]2CCS[C]3[CH][CH][CH][CH][C]23 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)N[C@H]1CCS[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1526.397072 |
| Thermal correction to Energy | 0.319394 |
| Thermal correction to Enthalpy | 0.320338 |
| Thermal correction to Gibbs energy | 0.257767 |
