| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](CN(C1)S(=O)(=O)c2ccc(cc2)C(=O)OCC(=O)N3CCN(CC3)C(=O)c4ccco4)C |
| Molar mass | 517.18827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07875 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592088 |
| InChI | InChI=1/C25H31N3O7S/c1-18-14-19(2)16-28(15-18)36(32,33)21-7-5-20(6-8-21)25(31)35-17-23(29)26-9-11-27(12-10-26)24(30)22-4-3-13-34-22/h3-8,13,18-19H,9-12,14-17H2,1-2H3/t18-,19-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2049.009876 |
| Input SMILES | C[C@@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCC(=O)N1CCN(CC1)C(=O)c1ccco1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H31N3O7S/c1-18-14-19(2)16-28(15-18)36(32,33)21-7-5-20(6-8-21)25(31)35-17-23(29)26-9-11-27(12-10-26)24(30)22-4-3-13-34-22/h3-8,13,18-19H,9-12,14-17H2,1-2H3/t18-,19-/m1/s1 |
| Total Energy | -2048.978076 |
| Entropy | 3.449941D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2048.977131 |
| Standard InChI Key | InChIKey=AQJARQICBMNDGA-RTBURBONSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)OCC(=O)N3CCN(CC3)C(=O)c4occc4 |
| SMILES | C[C@@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCC(=O)N1CCN(CC1)C(=O)c1ccco1 |
| Gibbs energy | -2049.079991 |
| Thermal correction to Energy | 0.623888 |
| Thermal correction to Enthalpy | 0.624832 |
| Thermal correction to Gibbs energy | 0.521973 |
