| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N2CCN(CC2)C(=O)CCc3c(nc(nn3)c4cccc(c4)OCC5CCC5)[O-])F |
| Molar mass | 490.22544 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35765 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.570005 |
| InChI | InChI=1/C27H29FN5O3/c28-22-9-1-2-10-24(22)32-13-15-33(16-14-32)25(34)12-11-23-27(35)29-26(31-30-23)20-7-4-8-21(17-20)36-18-19-5-3-6-19/h1-2,4,7-10,17,19H,3,5-6,11-16,18H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1635.0223 |
| Input SMILES | O=C(N1CCN(CC1)c1ccccc1F)CCc1nnc(nc1[O-])c1cccc(c1)OCC1CCC1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H29FN5O3/c28-22-9-1-2-10-24(22)32-13-15-33(16-14-32)25(34)12-11-23-27(35)29-26(31-30-23)20-7-4-8-21(17-20)36-18-19-5-3-6-19/h1-2,4,7-10,17,19H,3,5-6,11-16,18H2 |
| Total Energy | -1634.99248 |
| Entropy | 3.321080D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1634.991535 |
| Standard InChI Key | InChIKey=XXZGZSGKBNTPTN-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1N2CCN(CC2)C(=O)CCC3=N[N][C]([N]C3=O)[C]4[CH][CH][CH][C]([CH]4)OCC5CCC5 |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1F)CCC1=[N][N][C]([N][C]1=O)[C]1[CH][CH][CH][C]([CH]1)OCC1CCC1 |
| Gibbs energy | -1635.090553 |
| Thermal correction to Energy | 0.599826 |
| Thermal correction to Enthalpy | 0.60077 |
| Thermal correction to Gibbs energy | 0.501752 |
