| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2ccccc2nc(c1=O)CCC(=O)O[C@H](C)C(=O)Nc3ccc(cc3)F |
| Molar mass | 439.19073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44038 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.506243 |
| InChI | InChI=1/C24H26FN3O4/c1-3-4-15-28-21-8-6-5-7-19(21)27-20(24(28)31)13-14-22(29)32-16(2)23(30)26-18-11-9-17(25)10-12-18/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,30)/t16-/m1/s1/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1485.78648 |
| Input SMILES | CCCCn1c(=O)c(CCC(=O)O[C@@H](C(=O)Nc2ccc(cc2)F)C)nc2c1cccc2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H26FN3O4/c1-3-4-15-28-21-8-6-5-7-19(21)27-20(24(28)31)13-14-22(29)32-16(2)23(30)26-18-11-9-17(25)10-12-18/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,30)/t16-/m1/s1 |
| Total Energy | -1485.757982 |
| Entropy | 3.211404D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.757038 |
| Standard InChI Key | InChIKey=NETZMLOHTMYZBU-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCCCN1[C]2[CH][CH][CH][CH][C]2N=C(CCC(=O)O[C@H](C)C(=O)N[C]3[CH][CH][C](F)[CH][CH]3)C1=O |
| SMILES | CCCCN1C(=O)C(=N[C]2[C]1[CH][CH][CH][CH]2)CCC(=O)O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -1485.852786 |
| Thermal correction to Energy | 0.53474 |
| Thermal correction to Enthalpy | 0.535684 |
| Thermal correction to Gibbs energy | 0.439936 |
