| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)CC[C@@H]2CCCC[NH2+]2)C |
| Molar mass | 289.19498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.22601 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.470627 |
| InChI | InChI=1/C14H29N2O2S/c1-12-9-13(2)11-16(10-12)19(17,18)8-6-14-5-3-4-7-15-14/h12-14H,3-11,15H2,1-2H3/t12-,13+,14-/m0/s1 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1202.468176 |
| Input SMILES | C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)CC[C@@H]1CCCC[NH2+]1 |
| Number of orbitals | 347 |
| Number of virtual orbitals | 268 |
| Standard InChI | InChI=1S/C14H29N2O2S/c1-12-9-13(2)11-16(10-12)19(17,18)8-6-14-5-3-4-7-15-14/h12-14H,3-11,15H2,1-2H3/t12-,13+,14-/m0/s1 |
| Total Energy | -1202.449409 |
| Entropy | 2.270468D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1202.448465 |
| Standard InChI Key | InChIKey=BNFCGGMFEUJHRQ-MJBXVCDLSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)CN(C1)[S]([O])(=O)CC[C@@H]2CCCC[NH2]2 |
| SMILES | C[C@@H]1C[C@H](C)CN(C1)[S@@]([O])(=O)CC[C@@H]1CCCC[NH2]1 |
| Gibbs energy | -1202.516159 |
| Thermal correction to Energy | 0.489395 |
| Thermal correction to Enthalpy | 0.490339 |
| Thermal correction to Gibbs energy | 0.422644 |
