| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[C@H]1N(C)S(=O)(=O)CC2CC[NH2+]CC2 |
| Molar mass | 289.19498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.95741 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.471441 |
| InChI | InChI=1/C14H29N2O2S/c1-12-5-3-4-6-14(12)16(2)19(17,18)11-13-7-9-15-10-8-13/h12-14H,3-11,15H2,1-2H3/t12-,14+/m0/s1 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1202.418441 |
| Input SMILES | C[C@H]1CCCC[C@H]1N(S(=O)(=O)CC1CC[NH2+]CC1)C |
| Number of orbitals | 347 |
| Number of virtual orbitals | 268 |
| Standard InChI | InChI=1S/C14H29N2O2S/c1-12-5-3-4-6-14(12)16(2)19(17,18)11-13-7-9-15-10-8-13/h12-14H,3-11,15H2,1-2H3/t12-,14+/m0/s1 |
| Total Energy | -1202.399658 |
| Entropy | 2.275398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1202.398714 |
| Standard InChI Key | InChIKey=BKBISDGBQCBICS-GXTWGEPZSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@H]1N(C)[S]([O])([O])CC2CC[NH2]CC2 |
| SMILES | C[C@H]1CCCC[C@H]1N([S]([O])([O])CC1CC[NH2]CC1)C |
| Gibbs energy | -1202.466555 |
| Thermal correction to Energy | 0.490224 |
| Thermal correction to Enthalpy | 0.491168 |
| Thermal correction to Gibbs energy | 0.423327 |
