| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1O[C@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)[N-]c3cccc(c3Cl)Cl |
| Molar mass | 491.05991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05506 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.432283 |
| InChI | InChI=1/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/t15-/m1/s1/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2607.566664 |
| Input SMILES | CCc1ccccc1O[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccc(c1Cl)Cl)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H21Cl2N2O4S/c1-3-16-7-4-5-10-21(16)31-15(2)23(28)26-17-11-13-18(14-12-17)32(29,30)27-20-9-6-8-19(24)22(20)25/h4-15H,3H2,1-2H3,(H,26,28)/t15-/m1/s1 |
| Total Energy | -2607.538322 |
| Entropy | 3.209928D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2607.537378 |
| Standard InChI Key | InChIKey=SXXIBERRWPOFBE-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1O[C@H](C)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S]([O])([O])[N][C]3[CH][CH][CH][C](Cl)[C]3Cl |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[CH][CH][CH][C]([C]1Cl)Cl)([O])[O])C |
| Gibbs energy | -2607.633082 |
| Thermal correction to Energy | 0.460625 |
| Thermal correction to Enthalpy | 0.461569 |
| Thermal correction to Gibbs energy | 0.365865 |
