| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC5=NC(c2cccc(c1cccnc1F)c2)(c4ccc3OCCOc3c4)C6=NCCCN56 |
| Molar mass | 443.17575 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81889 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.471502 |
| InChI | InChI=1/C25H22FN5O2/c26-22-19(6-2-9-28-22)16-4-1-5-17(14-16)25(23-29-10-3-11-31(23)24(27)30-25)18-7-8-20-21(15-18)33-13-12-32-20/h1-2,4-9,14-15H,3,10-13H2,(H2,27,30)/t25-/m0/s1/f/h27H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1480.44961 |
| Input SMILES | NC1=NC(C2=NCCCN12)(c1cccc(c1)c1cccnc1F)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H22FN5O2/c26-22-19(6-2-9-28-22)16-4-1-5-17(14-16)25(23-29-10-3-11-31(23)24(27)30-25)18-7-8-20-21(15-18)33-13-12-32-20/h1-2,4-9,14-15H,3,10-13H2,(H2,27,30)/t25-/m0/s1 |
| Total Energy | -1480.425009 |
| Entropy | 2.786014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1480.424065 |
| Standard InChI Key | InChIKey=WDVQMWDSGDTYIB-VWLOTQADSA-N |
| Final Isomeric SMILES | NC1=N[C@@]([C]2[CH][CH][CH][C]([CH]2)[C]3[CH][CH][CH][N][C]3F)([C]4[CH][CH][C]5OCCO[C]5[CH]4)C6=NCCCN16 |
| SMILES | NC1=N[C@@](C2=NCCCN12)([C]1[CH][CH][CH][C]([CH]1)[C]1[CH][CH][CH][N][C]1F)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1480.50713 |
| Thermal correction to Energy | 0.496103 |
| Thermal correction to Enthalpy | 0.497047 |
| Thermal correction to Gibbs energy | 0.413982 |
