| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1cc(cc(c1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C(=O)OC |
| Molar mass | 480.10027 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02841 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.446129 |
| InChI | InChI=1/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)/f/h23H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2011.729268 |
| Input SMILES | COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F |
| Number of orbitals | 541 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25) |
| Total Energy | -2011.700204 |
| Entropy | 3.192085D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.69926 |
| Standard InChI Key | InChIKey=ASZPRLDFVCQSDN-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)NC(=O)[C]2[CH][CH][C](F)[C]([CH]2)[S](=O)(=O)N3CCOCC3 |
| SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)NC(=O)[C]1[CH][CH][C]([C]([CH]1)S(=O)(=O)N1CCOCC1)F |
| Gibbs energy | -2011.794432 |
| Thermal correction to Energy | 0.475193 |
| Thermal correction to Enthalpy | 0.476137 |
| Thermal correction to Gibbs energy | 0.380965 |
