| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)[C@@H]2N(CCCN2S(=O)(=O)c3ccc(cc3)C)C(=O)C[NH+]4CCCCC4 |
| Molar mass | 514.29776 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07277 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.737056 |
| InChI | InChI=1/C29H42N3O4/c1-8-27-26(19-31(21(2)3)18-23(33)20-35-29(4,5)6)28(32(30-27)22-12-10-9-11-13-22)36-25-16-14-24(34-7)15-17-25/h9-17,21,23,31,33H,8,18-20H2,1-7H3/t23-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1923.389847 |
| Input SMILES | CC[NH+](c1ccc(cc1)[C@@H]1N(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)C[NH+]1CCCCC1)CC |
| Number of orbitals | 628 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C29H42N3O4/c1-8-27-26(19-31(21(2)3)18-23(33)20-35-29(4,5)6)28(32(30-27)22-12-10-9-11-13-22)36-25-16-14-24(34-7)15-17-25/h9-17,21,23,31,33H,8,18-20H2,1-7H3/t23-/m1/s1 |
| Total Energy | -1923.356567 |
| Entropy | 3.495958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1923.355623 |
| Standard InChI Key | InChIKey=OKJRRBXQHQYMGY-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC[NH](CC)c1ccc(cc1)[C@@H]2N(CCCN2[S](O)(=O)c3ccc(C)cc3)C(=O)C[NH]4CCCCC4 |
| SMILES | CC[NH](c1ccc(cc1)[C@@H]1N(CCCN1[S@@](=O)(c1ccc(cc1)C)O)C(=O)C[NH]1CCCCC1)CC |
| Gibbs energy | -1923.459855 |
| Thermal correction to Energy | 0.770336 |
| Thermal correction to Enthalpy | 0.77128 |
| Thermal correction to Gibbs energy | 0.667048 |
