| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)F)/C(=N/O)/N)O[C@@H]2CCS(=O)(=O)C2 |
| Molar mass | 288.05801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.3604 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.26284 |
| InChI | InChI=1/C11H13FN2O4S/c12-8-2-1-3-9(10(8)11(13)14-15)18-7-4-5-19(16,17)6-7/h1-3,7,15H,4-6H2,(H2,13,14)/t7-/m1/s1/f/h13H2/b14-11- |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1329.004541 |
| Input SMILES | O/N=C(/c1c(cccc1F)O[C@@H]1CCS(=O)(=O)C1)\N |
| Number of orbitals | 315 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C11H13FN2O4S/c12-8-2-1-3-9(10(8)11(13)14-15)18-7-4-5-19(16,17)6-7/h1-3,7,15H,4-6H2,(H2,13,14)/t7-/m1/s1 |
| Total Energy | -1328.987873 |
| Entropy | 2.172464D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1328.986928 |
| Standard InChI Key | InChIKey=VHQISSUPWCMHJE-SSDOTTSWSA-N |
| Final Isomeric SMILES | NC(=N/O)\[C]1[C](F)[CH][CH][CH][C]1O[C@@H]2CC[S](=O)(=O)C2 |
| SMILES | O/N=C(/[C]1[C]([CH][CH][CH][C]1F)O[C@@H]1CCS(=O)(=O)C1)\N |
| Gibbs energy | -1329.0517 |
| Thermal correction to Energy | 0.279509 |
| Thermal correction to Enthalpy | 0.280453 |
| Thermal correction to Gibbs energy | 0.215681 |
