| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCN(CC1)C(=O)c2ccc(o2)Cn\3ccs/c3=N\S(=O)(=O)c4ccc(cc4)C |
| Molar mass | 483.20997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44012 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.619248 |
| InChI | InChI=1/C22H35N4O4S2/c1-3-24-10-12-25(13-11-24)21(27)20-9-6-18(30-20)16-26-14-15-31-22(26)23-32(28,29)19-7-4-17(2)5-8-19/h6,9,17,19,24H,3-5,7-8,10-16H2,1-2H3/t17-,19- |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2164.858373 |
| Input SMILES | CC[NH+]1CCN(CC1)C(=O)c1ccc(o1)Cn1ccs/c/1=N\S(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C22H35N4O4S2/c1-3-24-10-12-25(13-11-24)21(27)20-9-6-18(30-20)16-26-14-15-31-22(26)23-32(28,29)19-7-4-17(2)5-8-19/h6,9,17,19,24H,3-5,7-8,10-16H2,1-2H3/t17-,19- |
| Total Energy | -2164.828714 |
| Entropy | 3.226094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2164.82777 |
| Standard InChI Key | InChIKey=LVRLOQGXZLTBOM-UAPYVXQJSA-N |
| Final Isomeric SMILES | CC[NH]1CCN(CC1)C(=O)c2oc(CN3CCS[C]3[N][S]([O])(=O)[C@@H]4CC[C@@H](C)CC4)cc2 |
| SMILES | CC[NH]1CCN(CC1)C(=O)C1=[CH][CH]=C(O1)CN1CCS[C]1[N][S@]([O])(=O)[C@@H]1CC[C@H](CC1)C |
| Gibbs energy | -2164.923956 |
| Thermal correction to Energy | 0.648907 |
| Thermal correction to Enthalpy | 0.649851 |
| Thermal correction to Gibbs energy | 0.553665 |
