| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)c2[nH]c(=O)c3c(n2)CCN(C3)S(=O)(=O)c4ccc(cc4)F |
| Molar mass | 413.12094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74487 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.414291 |
| InChI | InChI=1/C21H20FN3O3S/c1-2-14-3-5-15(6-4-14)20-23-19-11-12-25(13-18(19)21(26)24-20)29(27,28)17-9-7-16(22)8-10-17/h3-10H,2,11-13H2,1H3,(H,23,24,26)/f/h24H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1691.319394 |
| Input SMILES | CCc1ccc(cc1)c1nc2CCN(Cc2c(=O)[nH]1)S(=O)(=O)c1ccc(cc1)F |
| Number of orbitals | 479 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H20FN3O3S/c1-2-14-3-5-15(6-4-14)20-23-19-11-12-25(13-18(19)21(26)24-20)29(27,28)17-9-7-16(22)8-10-17/h3-10H,2,11-13H2,1H3,(H,23,24,26) |
| Total Energy | -1691.295994 |
| Entropy | 2.711219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1691.29505 |
| Standard InChI Key | InChIKey=RRLNKZVKNSIWPR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)C2=NC3=C(CN(CC3)[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4)C(=O)N2 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)c1nc2CCN(Cc2c(=O)[nH]1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1691.375885 |
| Thermal correction to Energy | 0.437691 |
| Thermal correction to Enthalpy | 0.438635 |
| Thermal correction to Gibbs energy | 0.3578 |
