| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(CCOC)Cc2csc(n2)COc3ccc(cc3)F)N |
| Molar mass | 477.1846 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83087 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.533717 |
| InChI | InChI=1/C22H28FN5O4S/c1-3-4-9-28-20(24)19(21(29)26-22(28)30)27(10-11-31-2)12-16-14-33-18(25-16)13-32-17-7-5-15(23)6-8-17/h5-8,14H,3-4,9-13,24H2,1-2H3,(H,26,29,30)/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1917.518621 |
| Input SMILES | COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)Cc1csc(n1)COc1ccc(cc1)F |
| Number of orbitals | 555 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C22H28FN5O4S/c1-3-4-9-28-20(24)19(21(29)26-22(28)30)27(10-11-31-2)12-16-14-33-18(25-16)13-32-17-7-5-15(23)6-8-17/h5-8,14H,3-4,9-13,24H2,1-2H3,(H,26,29,30) |
| Total Energy | -1917.487717 |
| Entropy | 3.382022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1917.486773 |
| Standard InChI Key | InChIKey=LGWAWZRJKGXMRG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(CCOC)Cc2csc(CO[C]3[CH][CH][C](F)[CH][CH]3)n2)C(=O)NC1=O |
| SMILES | COCCN([C]1[C](N)N(C(=O)NC1=O)CCCC)C[C]1=CS[C](=[N]1)CO[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1917.587608 |
| Thermal correction to Energy | 0.564621 |
| Thermal correction to Enthalpy | 0.565565 |
| Thermal correction to Gibbs energy | 0.46473 |
