| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 |
| Molar mass | 266.10667 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9193 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.295991 |
| InChI | InChI=1/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1/f/h16H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -933.615999 |
| Input SMILES | O=C(C[C@H]1CCC[NH2+]1)Nc1cccc(c1C(=O)[O-])F |
| Number of orbitals | 315 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1 |
| Total Energy | -933.600165 |
| Entropy | 2.134328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -933.599221 |
| Standard InChI Key | InChIKey=BDAQMOAMFSJNHZ-MRVPVSSYSA-N |
| Final Isomeric SMILES | [O][C](C[C@H]1CCC[NH2]1)N[C]2[CH][CH][CH][C](F)[C]2C([O])=O |
| SMILES | [O][C]([NH][C]1[CH][CH][CH][C]([C]1[C]([O])=O)F)C[C@H]1CCC[NH2]1 |
| Gibbs energy | -933.662856 |
| Thermal correction to Energy | 0.311824 |
| Thermal correction to Enthalpy | 0.312768 |
| Thermal correction to Gibbs energy | 0.249134 |
