| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH+](C)C)c2nc3ccc(cc3s2)CC |
| Molar mass | 531.24636 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5865 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.687079 |
| InChI | InChI=1/C27H41N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20,27-29H,6-9,16-19H2,1-5H3/t27-/m1/s1 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2281.620282 |
| Input SMILES | CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)ccc(c2)CC)CCC[NH+](C)C)CCC |
| Number of orbitals | 626 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C27H41N4O3S2/c1-6-16-30(17-7-2)36(33,34)23-13-11-22(12-14-23)26(32)31(19-9-18-29(4)5)27-28-24-15-10-21(8-3)20-25(24)35-27/h10-15,20,27-29H,6-9,16-19H2,1-5H3/t27-/m1/s1 |
| Total Energy | -2281.5846 |
| Entropy | 3.688512D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2281.583656 |
| Standard InChI Key | InChIKey=ZKCKBYZKNOQYSS-HHHXNRCGSA-N |
| Final Isomeric SMILES | CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(=O)N(CCC[NH](C)C)[C@H]2Nc3ccc(CC)cc3S2 |
| SMILES | CCCN(S(=O)(=O)c1ccc(cc1)C(=O)N([C@@H]1Sc2c(N1)ccc(c2)CC)CCC[NH](C)C)CCC |
| Gibbs energy | -2281.693629 |
| Thermal correction to Energy | 0.722761 |
| Thermal correction to Enthalpy | 0.723705 |
| Thermal correction to Gibbs energy | 0.613732 |
