| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C |
| Molar mass | 275.1582 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23249 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.390977 |
| InChI | InChI=1/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1 |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1125.109502 |
| Input SMILES | CC[NH2+][C@H](c1sc(nc1C)c1cc(C)ccc1C)C |
| Number of orbitals | 335 |
| Number of virtual orbitals | 261 |
| Standard InChI | InChI=1S/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1 |
| Total Energy | -1125.089698 |
| Entropy | 2.385779D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1125.088753 |
| Standard InChI Key | InChIKey=DKYZHEMDOOSIFF-LBPRGKRZSA-N |
| Final Isomeric SMILES | CC[NH2][C@@H](C)c1sc(nc1C)[C]2[CH][C](C)[CH][CH][C]2C |
| SMILES | CC[NH2][C@H](C1=[C]([N]=C(S1)[C]1[CH][C]([CH][CH][C]1C)C)C)C |
| Gibbs energy | -1125.159885 |
| Thermal correction to Energy | 0.410781 |
| Thermal correction to Enthalpy | 0.411726 |
| Thermal correction to Gibbs energy | 0.340594 |
