| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@H](N1CCC[NH+](C)C)C)S(=O)(=O)NC |
| Molar mass | 293.20112 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.62163 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.467183 |
| InChI | InChI=1/C12H29N4O2S/c1-11-9-15(19(17,18)13-3)10-12(2)16(11)8-6-7-14(4)5/h11-14H,6-10H2,1-5H3/t11-,12-/m1/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1235.552144 |
| Input SMILES | CNS(=O)(=O)N1C[C@@H](C)N([C@@H](C1)C)CCC[NH+](C)C |
| Number of orbitals | 347 |
| Number of virtual orbitals | 267 |
| Standard InChI | InChI=1S/C12H29N4O2S/c1-11-9-15(19(17,18)13-3)10-12(2)16(11)8-6-7-14(4)5/h11-14H,6-10H2,1-5H3/t11-,12-/m1/s1 |
| Total Energy | -1235.530971 |
| Entropy | 2.482542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1235.530026 |
| Standard InChI Key | InChIKey=SQIBPEWRQCJTGW-VXGBXAGGSA-N |
| Final Isomeric SMILES | CN[S](=O)(=O)N1C[C@@H](C)N(CCC[NH](C)C)[C@H](C)C1 |
| SMILES | CNS(=O)(=O)N1C[C@@H](C)N([C@@H](C1)C)CCC[NH](C)C |
| Gibbs energy | -1235.604043 |
| Thermal correction to Energy | 0.488356 |
| Thermal correction to Enthalpy | 0.489301 |
| Thermal correction to Gibbs energy | 0.415285 |
