| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OCC=C)c2nc(c(nn2)CCC(=O)NCc3ccc(cc3)F)[O-] |
| Molar mass | 437.16251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83032 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.455251 |
| InChI | InChI=1/C23H22FN4O4/c1-3-12-32-19-10-6-16(13-20(19)31-2)22-26-23(30)18(27-28-22)9-11-21(29)25-14-15-4-7-17(24)8-5-15/h3-8,10,13H,1,9,11-12,14H2,2H3,(H,25,29)/f/h25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1500.016567 |
| Input SMILES | C=CCOc1ccc(cc1OC)c1nnc(c(n1)[O-])CCC(=O)NCc1ccc(cc1)F |
| Number of orbitals | 524 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H22FN4O4/c1-3-12-32-19-10-6-16(13-20(19)31-2)22-26-23(30)18(27-28-22)9-11-21(29)25-14-15-4-7-17(24)8-5-15/h3-8,10,13H,1,9,11-12,14H2,2H3,(H,25,29) |
| Total Energy | -1499.989054 |
| Entropy | 3.113232D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1499.98811 |
| Standard InChI Key | InChIKey=NLCYIYLQVKMKBT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC=C)[C]2[N]N=C(CCC(=O)NC[C]3[CH][CH][C](F)[CH][CH]3)[C]([O])[N]2 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1OC)[C]1[N][N]=C([C]([N]1)[O])CC[C]([NH]C[C]1[CH][CH][C]([CH][CH]1)F)=O |
| Gibbs energy | -1500.080931 |
| Thermal correction to Energy | 0.482765 |
| Thermal correction to Enthalpy | 0.483709 |
| Thermal correction to Gibbs energy | 0.390887 |
