| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CCC)S(=O)(=O)N[C@@H]1CCCCC[C@@H]1[NH3+] |
| Molar mass | 292.20587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.42219 |
| Number of basis functions | 349 |
| Zero Point Vibrational Energy | 0.480625 |
| InChI | InChI=1/C13H30N3O2S/c1-3-10-16(11-4-2)19(17,18)15-13-9-7-5-6-8-12(13)14/h12-13,15H,3-11H2,1-2,14H3/t12-,13+/m0/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1219.583283 |
| Input SMILES | CCCN(S(=O)(=O)N[C@@H]1CCCCC[C@@H]1[NH3+])CCC |
| Number of orbitals | 349 |
| Number of virtual orbitals | 269 |
| Standard InChI | InChI=1S/C13H30N3O2S/c1-3-10-16(11-4-2)19(17,18)15-13-9-7-5-6-8-12(13)14/h12-13,15H,3-11H2,1-2,14H3/t12-,13+/m0/s1 |
| Total Energy | -1219.562611 |
| Entropy | 2.426228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1219.561667 |
| Standard InChI Key | InChIKey=MWZCMOMNGAZHMX-QWHCGFSZSA-N |
| Final Isomeric SMILES | CCCN(CCC)[S]([O])(=O)N[C@@H]1CCCCC[C@@H]1[NH3] |
| SMILES | CCCN([S@@]([O])(=O)N[C@@H]1CCCCC[C@@H]1[NH3])CCC |
| Gibbs energy | -1219.634005 |
| Thermal correction to Energy | 0.501297 |
| Thermal correction to Enthalpy | 0.502241 |
| Thermal correction to Gibbs energy | 0.429903 |
