| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)NC(=O)c1ccsc1NC(=O)C2CCN(CC2)S(=O)(=O)c3ccc(cc3)F |
| Molar mass | 483.09341 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11005 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.449278 |
| InChI | InChI=1/C20H22FN3O6S2/c1-2-30-20(27)23-18(26)16-9-12-31-19(16)22-17(25)13-7-10-24(11-8-13)32(28,29)15-5-3-14(21)4-6-15/h3-6,9,12-13H,2,7-8,10-11H2,1H3,(H,22,25)(H,23,26,27)/f/h22-23H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2276.691434 |
| Input SMILES | CCOC(=O)NC(=O)c1ccsc1NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F |
| Number of orbitals | 532 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C20H22FN3O6S2/c1-2-30-20(27)23-18(26)16-9-12-31-19(16)22-17(25)13-7-10-24(11-8-13)32(28,29)15-5-3-14(21)4-6-15/h3-6,9,12-13H,2,7-8,10-11H2,1H3,(H,22,25)(H,23,26,27) |
| Total Energy | -2276.662846 |
| Entropy | 3.328224D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2276.661902 |
| Standard InChI Key | InChIKey=KATSXFGOKGPLPN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)NC(=O)[C]1C=CS[C]1NC(=O)C2CCN(CC2)[S](=O)(=O)[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | CCOC(=O)NC(=O)[C]1[CH]=CS[C]1NC(=O)[C@@H]1CCN(CC1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2276.761133 |
| Thermal correction to Energy | 0.477866 |
| Thermal correction to Enthalpy | 0.478811 |
| Thermal correction to Gibbs energy | 0.379579 |
