| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1COc2c3n1c(c(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)O)C(=O)[O-] |
| Molar mass | 405.13361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72364 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.418399 |
| InChI | InChI=1/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9,21H,3-6,8H2,1-2H3,(H,25,26)/t9-/m1/s1/f/h25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1442.58691 |
| Input SMILES | C[NH+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3c(c(c2=O)C(=O)O)C(=O)[O-])C |
| Number of orbitals | 475 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9,21H,3-6,8H2,1-2H3,(H,25,26)/t9-/m1/s1 |
| Total Energy | -1442.562982 |
| Entropy | 2.664967D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.562038 |
| Standard InChI Key | InChIKey=NBZUHKJAQHCPDQ-SECBINFHSA-N |
| Final Isomeric SMILES | C[C@@H]1CO[C]2[C]([C](F)[CH][C]3[C]2N1C(=C(C(O)=O)C3=O)[C]([O])[O])N4CC[NH](C)CC4 |
| SMILES | C[NH]1CCN(CC1)[C]1[C]([CH][C]2[C]3[C]1OC[C@H](N3C(=[C]([C]2=O)C(=O)O)[C]([O])[O])C)F |
| Gibbs energy | -1442.641494 |
| Thermal correction to Energy | 0.442327 |
| Thermal correction to Enthalpy | 0.443271 |
| Thermal correction to Gibbs energy | 0.363815 |
