| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F |
| Molar mass | 471.09004 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87277 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.409067 |
| InChI | InChI=1/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28)/f/h25-26H,24H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1952.704598 |
| Input SMILES | O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N |
| Number of orbitals | 535 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28) |
| Total Energy | -1952.676583 |
| Entropy | 3.176522D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1952.675639 |
| Standard InChI Key | InChIKey=HCVHVBDVCMHEKD-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1C=CS[C]1NC(=O)COC(=O)[C]2[CH][CH][CH][CH][C]2OCC(=O)N[C]3[CH][CH][CH][CH][C]3F |
| SMILES | O=C(N[C]1SC=[CH][C]1C(=O)N)COC(=O)[C]1[CH][CH][CH][CH][C]1OCC(=O)N[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1952.770347 |
| Thermal correction to Energy | 0.437082 |
| Thermal correction to Enthalpy | 0.438026 |
| Thermal correction to Gibbs energy | 0.343318 |
