| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(Cc2c(sc(n2)C3CCCCC3)[C@@H](C1)[NH2+]C)C |
| Molar mass | 279.1895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.14706 |
| Number of basis functions | 343 |
| Zero Point Vibrational Energy | 0.446759 |
| InChI | InChI=1/C16H27N2S/c1-16(2)9-12(17-3)14-13(10-16)18-15(19-14)11-7-5-4-6-8-11/h11-12H,4-10,17H2,1-3H3/t12-/m1/s1 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1127.389874 |
| Input SMILES | C[NH2+][C@@H]1CC(C)(C)Cc2c1sc(n2)C1CCCCC1 |
| Number of orbitals | 343 |
| Number of virtual orbitals | 267 |
| Standard InChI | InChI=1S/C16H27N2S/c1-16(2)9-12(17-3)14-13(10-16)18-15(19-14)11-7-5-4-6-8-11/h11-12H,4-10,17H2,1-3H3/t12-/m1/s1 |
| Total Energy | -1127.371759 |
| Entropy | 2.220560D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1127.370814 |
| Standard InChI Key | InChIKey=GMIIDTWZANNMDN-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[NH2][C@@H]1CC(C)(C)Cc2nc(sc12)C3CCCCC3 |
| SMILES | C[NH2][C@@H]1CC(C)(C)C[C]2=C1SC(=[N]2)C1CCCCC1 |
| Gibbs energy | -1127.43702 |
| Thermal correction to Energy | 0.464874 |
| Thermal correction to Enthalpy | 0.465818 |
| Thermal correction to Gibbs energy | 0.399613 |
