| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)S(=O)(=O)/N=C/2\CCCN2)NC(=O)COC(=O)[C@H]3Cc4cc(ccc4OC3)Cl |
| Molar mass | 491.09179 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23658 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.460029 |
| InChI | InChI=1/C22H22ClN3O6S/c23-16-6-7-19-14(10-16)9-15(12-31-19)22(28)32-13-21(27)25-17-3-1-4-18(11-17)33(29,30)26-20-5-2-8-24-20/h1,3-4,6-7,10-11,15H,2,5,8-9,12-13H2,(H,25,27)(H,24,26,29,30)/t15-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2314.948472 |
| Input SMILES | O=C(Nc1cccc(c1)S(=O)(=O)/N=C/1\CCCN1)COC(=O)[C@@H]1COc2c(C1)cc(cc2)Cl |
| Number of orbitals | 547 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H22ClN3O6S/c23-16-6-7-19-14(10-16)9-15(12-31-19)22(28)32-13-21(27)25-17-3-1-4-18(11-17)33(29,30)26-20-5-2-8-24-20/h1,3-4,6-7,10-11,15H,2,5,8-9,12-13H2,(H,25,27)(H,24,26,29,30)/t15-/m0/s1 |
| Total Energy | -2314.920643 |
| Entropy | 3.204494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2314.919699 |
| Standard InChI Key | InChIKey=NGWJTQDAPNVSBP-HNNXBMFYSA-N |
| Final Isomeric SMILES | [O][S](=O)([N][C]1CCCN1)[C]2[CH][CH][CH][C]([CH]2)NC(=O)COC(=O)[C@@H]3CO[C]4[CH][CH][C](Cl)[CH][C]4C3 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)[S@@]([O])(=O)[N][C]1[NH]CCC1)COC(=O)[C@@H]1CO[C]2[C]([CH][C]([CH][CH]2)Cl)C1 |
| Gibbs energy | -2315.015241 |
| Thermal correction to Energy | 0.487858 |
| Thermal correction to Enthalpy | 0.488802 |
| Thermal correction to Gibbs energy | 0.393261 |
