| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1[C@@H]2[C@H]3C(=NC(=N3)C(F)(F)F)OC(=C2C#N)N)OCCN4CCOCC4 |
| Molar mass | 465.16239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68038 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.46257 |
| InChI | InChI=1/C21H22F3N5O4/c1-30-15-10-12(32-9-6-29-4-7-31-8-5-29)2-3-13(15)16-14(11-25)18(26)33-19-17(16)27-20(28-19)21(22,23)24/h2-3,10,16-17H,4-9,26H2,1H3/t16-,17-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1677.52224 |
| Input SMILES | N#CC1=C(N)OC2=NC(=N[C@H]2[C@H]1c1ccc(cc1OC)OCCN1CCOCC1)C(F)(F)F |
| Number of orbitals | 539 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H22F3N5O4/c1-30-15-10-12(32-9-6-29-4-7-31-8-5-29)2-3-13(15)16-14(11-25)18(26)33-19-17(16)27-20(28-19)21(22,23)24/h2-3,10,16-17H,4-9,26H2,1H3/t16-,17-/m0/s1 |
| Total Energy | -1677.494321 |
| Entropy | 3.105182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.493377 |
| Standard InChI Key | InChIKey=OAWSGDCVCLMAHE-IRXDYDNUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1[C@@H]2[C@@H]3N=C(N=C3OC(=C2C#N)N)C(F)(F)F)OCCN4CCOCC4 |
| SMILES | N#CC1=C(N)OC2=NC(=N[C@H]2[C@H]1[C]1[CH][CH][C]([CH][C]1OC)OCCN1CCOCC1)C(F)(F)F |
| Gibbs energy | -1677.585958 |
| Thermal correction to Energy | 0.490488 |
| Thermal correction to Enthalpy | 0.491432 |
| Thermal correction to Gibbs energy | 0.398852 |
