| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2c(cc(c1=O)c3ccc(cc3)OC(F)(F)F)C[NH+](CC2)Cc4c(cccc4OC)O |
| Molar mass | 461.16882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23221 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.491067 |
| InChI | InChI=1/C24H24F3N2O4/c1-28-20-10-11-29(14-19-21(30)4-3-5-22(19)32-2)13-16(20)12-18(23(28)31)15-6-8-17(9-7-15)33-24(25,26)27/h3-9,12,29-30H,10-11,13-14H2,1-2H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1628.815489 |
| Input SMILES | COc1cccc(c1C[NH+]1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F)O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H24F3N2O4/c1-28-20-10-11-29(14-19-21(30)4-3-5-22(19)32-2)13-16(20)12-18(23(28)31)15-6-8-17(9-7-15)33-24(25,26)27/h3-9,12,29-30H,10-11,13-14H2,1-2H3 |
| Total Energy | -1628.788056 |
| Entropy | 3.033574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1628.787112 |
| Standard InChI Key | InChIKey=DPMXXPHDMRZRNI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C](O)[C]1C[NH]2CCC3=C(C2)C=C([C]4[CH][CH][C]([CH][CH]4)OC(F)(F)F)C(=O)N3C |
| SMILES | CO[C]1[CH][CH][CH][C]([C]1C[NH]1CCC2=[C]([CH]=C(C(=O)N2C)[C]2[CH][CH][C]([CH][CH]2)OC(F)(F)F)C1)O |
| Gibbs energy | -1628.877558 |
| Thermal correction to Energy | 0.5185 |
| Thermal correction to Enthalpy | 0.519444 |
| Thermal correction to Gibbs energy | 0.428998 |
