| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(CNC(=S)NCCSc1ccc(cc1)Cl)C[NH+](C)C |
| Molar mass | 360.13349 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29046 |
| Number of basis functions | 396 |
| Zero Point Vibrational Energy | 0.45303 |
| InChI | InChI=1/C16H28ClN3S2/c1-16(2,12-20(3)4)11-19-15(21)18-9-10-22-14-7-5-13(17)6-8-14/h5-8,18-21H,9-12H2,1-4H3 |
| Number of occupied orbitals | 96 |
| Energy at 0K | -2038.800184 |
| Input SMILES | S=C(NCC(C[NH+](C)C)(C)C)NCCSc1ccc(cc1)Cl |
| Number of orbitals | 396 |
| Number of virtual orbitals | 300 |
| Standard InChI | InChI=1S/C16H28ClN3S2/c1-16(2,12-20(3)4)11-19-15(21)18-9-10-22-14-7-5-13(17)6-8-14/h5-8,18-21H,9-12H2,1-4H3 |
| Total Energy | -2038.775889 |
| Entropy | 2.860473D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.774944 |
| Standard InChI Key | InChIKey=XMYSMOPKJXVISK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH](C)CC(C)(C)CN[C](S)NCCS[C]1[CH][CH][C](Cl)[CH][CH]1 |
| SMILES | C[NH](CC(CN[C]([NH]CCS[C]1[CH][CH][C]([CH][CH]1)Cl)S)(C)C)C |
| Gibbs energy | -2038.860229 |
| Thermal correction to Energy | 0.477326 |
| Thermal correction to Enthalpy | 0.47827 |
| Thermal correction to Gibbs energy | 0.392985 |
